CID 3011854

(4s,6s)-6-formyl-4-[[(2s)-5-hydroxy-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]-5-oxo-pentanoyl]amino]-5-oxo-non-8-enoic acid

Structural Information

Molecular Formula
C33H47N5O17S
SMILES
CSCC[C@@H](C(=O)N[C@@H](CCC(=O)O)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/C33H47N5O17S/c1-3-4-17(16-39)29(51)18(5-9-24(41)42)35-30(52)19(6-10-25(43)44)36-32(54)21(13-14-56-2)38-31(53)20(7-11-26(45)46)37-33(55)22(15-28(49)50)34-23(40)8-12-27(47)48/h3,16-22H,1,4-15H2,2H3,(H,34,40)(H,35,52)(H,36,54)(H,37,55)(H,38,53)(H,41,42)(H,43,44)(H,45,46)(H,47,48)(H,49,50)/t17-,18-,19-,20-,21-,22-/m0/s1
InChIKey
NBEIOFIBOZATSS-WLNPFYQQSA-N
Compound name
(4S,6S)-4-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-(3-carboxypropanoylamino)propanoyl]amino]butanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanoyl]amino]-6-formyl-5-oxonon-8-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

817.26874 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 818.27602 253.0
[M+Na]+ 840.25796 247.2
[M-H]- 816.26146 258.9
[M+NH4]+ 835.30256 254.3
[M+K]+ 856.23190 242.2
[M+H-H2O]+ 800.26600 233.5
[M+HCOO]- 862.26694 255.2
[M+CH3COO]- 876.28259 300.7
[M+Na-2H]- 838.24341 289.5
[M]+ 817.26819 282.5
[M]- 817.26929 282.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.