CID 497579

1-[[(2s)-2-[[(2s)-2-[[(2s)-2-cyclohexyl-2-[(4-hydroxy-4-oxo-butanoyl)amino]acetyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]cyclopropanecarboxylic acid

Structural Information

Molecular Formula
C26H38N4O12
SMILES
C1CCC(CC1)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)NC2(CC2)C(=O)O)NC(=O)CCC(=O)O
InChI
InChI=1S/C26H38N4O12/c31-17(8-11-20(36)37)29-21(14-4-2-1-3-5-14)24(40)28-15(6-9-18(32)33)22(38)27-16(7-10-19(34)35)23(39)30-26(12-13-26)25(41)42/h14-16,21H,1-13H2,(H,27,38)(H,28,40)(H,29,31)(H,30,39)(H,32,33)(H,34,35)(H,36,37)(H,41,42)/t15-,16-,21-/m0/s1
InChIKey
NMMSLGSMRDNRQY-QYWGDWMGSA-N
Compound name
1-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-2-(3-carboxypropanoylamino)-2-cyclohexylacetyl]amino]butanoyl]amino]butanoyl]amino]cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

598.2486 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.25588 208.1
[M+Na]+ 621.23782 208.2
[M-H]- 597.24132 209.7
[M+NH4]+ 616.28242 226.9
[M+K]+ 637.21176 202.7
[M+H-H2O]+ 581.24586 187.1
[M+HCOO]- 643.24680 211.9
[M+CH3COO]- 657.26245 262.0
[M+Na-2H]- 619.22327 240.8
[M]+ 598.24805 230.3
[M]- 598.24915 230.3
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.