CID 490959

1-[1-[[1-cyclohexyl-2-(2-pyridyl)benzimidazole-5-carbonyl]amino]-3-hydroxy-3-oxo-propyl]cyclopentanecarboxylic acid

Structural Information

Molecular Formula
C28H32N4O5
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)NC(CC(=O)O)C4(CCCC4)C(=O)O)N=C2C5=CC=CC=N5
InChI
InChI=1S/C28H32N4O5/c33-24(34)17-23(28(27(36)37)13-5-6-14-28)31-26(35)18-11-12-22-21(16-18)30-25(20-10-4-7-15-29-20)32(22)19-8-2-1-3-9-19/h4,7,10-12,15-16,19,23H,1-3,5-6,8-9,13-14,17H2,(H,31,35)(H,33,34)(H,36,37)
InChIKey
WFIPLLYZJZZGNW-UHFFFAOYSA-N
Compound name
1-[2-carboxy-1-[(1-cyclohexyl-2-pyridin-2-ylbenzimidazole-5-carbonyl)amino]ethyl]cyclopentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

504.23727 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.24455 214.8
[M+Na]+ 527.22649 214.7
[M-H]- 503.22999 221.3
[M+NH4]+ 522.27109 220.1
[M+K]+ 543.20043 210.6
[M+H-H2O]+ 487.23453 204.3
[M+HCOO]- 549.23547 224.1
[M+CH3COO]- 563.25112 219.2
[M+Na-2H]- 525.21194 209.7
[M]+ 504.23672 209.7
[M]- 504.23782 209.7
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.