CID 6480013

(e)-3-[4-[[1-[[2-(1,3-benzodioxol-4-yl)-1-[(1r,2r)-2-methylcyclohexyl]benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid

Structural Information

Molecular Formula
C37H38N4O6
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=C7C(=CC=C6)OCO7
InChI
InChI=1S/C37H38N4O6/c1-23-7-2-3-9-29(23)41-30-17-14-25(21-28(30)39-34(41)27-8-6-10-31-33(27)47-22-46-31)35(44)40-37(19-4-5-20-37)36(45)38-26-15-11-24(12-16-26)13-18-32(42)43/h6,8,10-18,21,23,29H,2-5,7,9,19-20,22H2,1H3,(H,38,45)(H,40,44)(H,42,43)/b18-13+/t23-,29-/m1/s1
InChIKey
DJECWJDMSGKLGP-GDEHXCCISA-N
Compound name
(E)-3-[4-[[1-[[2-(1,3-benzodioxol-4-yl)-1-[(1R,2R)-2-methylcyclohexyl]benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

634.2791 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 635.28638 241.1
[M+Na]+ 657.26832 240.9
[M-H]- 633.27182 255.4
[M+NH4]+ 652.31292 242.9
[M+K]+ 673.24226 238.5
[M+H-H2O]+ 617.27636 232.0
[M+HCOO]- 679.27730 250.4
[M+CH3COO]- 693.29295 244.8
[M+Na-2H]- 655.25377 233.3
[M]+ 634.27855 239.0
[M]- 634.27965 239.0
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.