CID 6480010

(2e)-3-{4-[({1-[({1-[(1r,2r)-2-methylcyclohexyl]-2-pyridin-2-yl-1h-benzimidazol-5-yl}carbonyl)amino]cyclopentyl}carbonyl)amino]phenyl}acrylic acid

Structural Information

Molecular Formula
C35H37N5O4
SMILES
C[C@@H]1CCCC[C@H]1N2C3=C(C=C(C=C3)C(=O)NC4(CCCC4)C(=O)NC5=CC=C(C=C5)/C=C/C(=O)O)N=C2C6=CC=CC=N6
InChI
InChI=1S/C35H37N5O4/c1-23-8-2-3-10-29(23)40-30-17-14-25(22-28(30)38-32(40)27-9-4-7-21-36-27)33(43)39-35(19-5-6-20-35)34(44)37-26-15-11-24(12-16-26)13-18-31(41)42/h4,7,9,11-18,21-23,29H,2-3,5-6,8,10,19-20H2,1H3,(H,37,44)(H,39,43)(H,41,42)/b18-13+/t23-,29-/m1/s1
InChIKey
YDFRSAXPVXYNCZ-GDEHXCCISA-N
Compound name
(E)-3-[4-[[1-[[1-[(1R,2R)-2-methylcyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

591.28455 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 592.29183 236.4
[M+Na]+ 614.27377 236.4
[M-H]- 590.27727 247.0
[M+NH4]+ 609.31837 238.5
[M+K]+ 630.24771 230.0
[M+H-H2O]+ 574.28181 223.7
[M+HCOO]- 636.28275 247.7
[M+CH3COO]- 650.29840 239.7
[M+Na-2H]- 612.25922 230.8
[M]+ 591.28400 231.2
[M]- 591.28510 231.2
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.