CID 6476712

(e)-3-[4-[[3-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]pyrrolidin-1-yl]methyl]phenyl]prop-2-enoic acid

Structural Information

Molecular Formula
C32H34N4O4
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)NC4CCN(C4)CC5=CC=C(C=C5)/C=C/C(=O)O)N=C2C6=COC=C6
InChI
InChI=1S/C32H34N4O4/c37-30(38)13-10-22-6-8-23(9-7-22)19-35-16-14-26(20-35)33-32(39)24-11-12-29-28(18-24)34-31(25-15-17-40-21-25)36(29)27-4-2-1-3-5-27/h6-13,15,17-18,21,26-27H,1-5,14,16,19-20H2,(H,33,39)(H,37,38)/b13-10+
InChIKey
IHUWJOMBCDEDIG-JLHYYAGUSA-N
Compound name
(E)-3-[4-[[3-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]pyrrolidin-1-yl]methyl]phenyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

538.258 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.26528 224.8
[M+Na]+ 561.24722 226.1
[M-H]- 537.25072 237.0
[M+NH4]+ 556.29182 228.4
[M+K]+ 577.22116 220.8
[M+H-H2O]+ 521.25526 214.3
[M+HCOO]- 583.25620 237.1
[M+CH3COO]- 597.27185 229.9
[M+Na-2H]- 559.23267 215.9
[M]+ 538.25745 221.8
[M]- 538.25855 221.8
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.