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Concept information

Preferred term

Wbeta2220  

Type

  • http://www.irandoc.ac.ir/onto/irandoc-meta/Concept

Broader concept

charge

  • 0

formula

  • C27H40N4O8S

inchi

  • InChI=1S/C27H40N4O8S/c1-6-15(3)21-25(34)30-22(16(4)7-2)26(35)31-23(19(17(5)32)14-40(37,38)39)27(36)28-20(24(33)29-21)13-18-11-9-8-10-12-18/h8-12,15-16,19-23H,6-7,13-14H2,1-5H3,(H,28,36)(H,29,33)(H,30,34)(H,31,35)(H,37,38,39)/t15-,16-,19+,20-,21-,22-,23-/m0/s1

inchikey

  • YWMWRRNNRCIAAJ-WGPXQLEISA-N

mass

  • 580.700

monoisotopicmass

  • 580.25669

smiles

  • S(=O)(=O)(O)C[C@H](C(=O)C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC([C@@H](NC1=O)CC2=CC=CC=C2)=O)[C@H](CC)C

subset

  • 2_STAR

synonym EXACT

  • (2S)-2-[(2S,5S,8S,11S)-5-benzyl-8,11-bis[(2S)-butan-2-yl]-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]-3-oxobutane-1-sulonic acid

In other languages

URI

http://www.irandoc.acir/onto/irandoc/CHEBI:220861

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