CID 3011843

(4s,6s)-6-formyl-4-[[(2r)-2-[[(2s)-2-[[(2s)-5-hydroxy-2-[[(2s)-4-hydroxy-2-[(4-hydroxy-4-oxo-butanoyl)amino]-4-oxo-butanoyl]amino]-5-oxo-pentanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-5-oxo-non-8-ynoic acid

Structural Information

Molecular Formula
C37H47N5O15S
SMILES
CSCC[C@@H](C(=O)N[C@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)O)C(=O)[C@@H](CC#C)C=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O
InChI
InChI=1S/C37H47N5O15S/c1-3-7-22(20-43)33(53)23(10-13-29(45)46)39-36(56)26(18-21-8-5-4-6-9-21)42-35(55)25(16-17-58-2)41-34(54)24(11-14-30(47)48)40-37(57)27(19-32(51)52)38-28(44)12-15-31(49)50/h1,4-6,8-9,20,22-27H,7,10-19H2,2H3,(H,38,44)(H,39,56)(H,40,57)(H,41,54)(H,42,55)(H,45,46)(H,47,48)(H,49,50)(H,51,52)/t22-,23-,24-,25-,26+,27-/m0/s1
InChIKey
UTAJDEHPRBAQFC-VSWVZXEDSA-N
Compound name
(4S,6S)-4-[[(2R)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-(3-carboxypropanoylamino)propanoyl]amino]butanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-6-formyl-5-oxonon-8-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

833.27893 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 834.28621 278.7
[M+Na]+ 856.26815 275.0
[M-H]- 832.27165 279.1
[M+NH4]+ 851.31275 279.0
[M+K]+ 872.24209 268.2
[M+H-H2O]+ 816.27619 258.1
[M+HCOO]- 878.27713 279.5
[M+CH3COO]- 892.29278 299.6
[M+Na-2H]- 854.25360 308.6
[M]+ 833.27838 309.1
[M]- 833.27948 309.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.