CID 491158

(2s)-3-[5-(carboxymethyloxy)-1h-indol-3-yl]-2-[[1-cyclohexyl-2-(2-pyridyl)benzimidazole-5-carbonyl]amino]propanoic acid

Structural Information

Molecular Formula
C32H31N5O6
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CNC5=C4C=C(C=C5)OCC(=O)O)C(=O)O)N=C2C6=CC=CC=N6
InChI
InChI=1S/C32H31N5O6/c38-29(39)18-43-22-10-11-24-23(16-22)20(17-34-24)15-27(32(41)42)36-31(40)19-9-12-28-26(14-19)35-30(25-8-4-5-13-33-25)37(28)21-6-2-1-3-7-21/h4-5,8-14,16-17,21,27,34H,1-3,6-7,15,18H2,(H,36,40)(H,38,39)(H,41,42)/t27-/m0/s1
InChIKey
YARNEYADQMMVMT-MHZLTWQESA-N
Compound name
(2S)-3-[5-(carboxymethoxy)-1H-indol-3-yl]-2-[(1-cyclohexyl-2-pyridin-2-ylbenzimidazole-5-carbonyl)amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

581.2274 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 582.23468 226.2
[M+Na]+ 604.21662 227.3
[M-H]- 580.22012 232.5
[M+NH4]+ 599.26122 225.4
[M+K]+ 620.19056 222.2
[M+H-H2O]+ 564.22466 215.0
[M+HCOO]- 626.22560 234.8
[M+CH3COO]- 640.24125 229.5
[M+Na-2H]- 602.20207 222.7
[M]+ 581.22685 225.6
[M]- 581.22795 225.6
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.