CID 490896

3-[[3-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]pyrrolidin-1-yl]methyl]benzoic acid

Structural Information

Molecular Formula
C30H32N4O4
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)NC4CCN(C4)CC5=CC(=CC=C5)C(=O)O)N=C2C6=COC=C6
InChI
InChI=1S/C30H32N4O4/c35-29(31-24-11-13-33(18-24)17-20-5-4-6-22(15-20)30(36)37)21-9-10-27-26(16-21)32-28(23-12-14-38-19-23)34(27)25-7-2-1-3-8-25/h4-6,9-10,12,14-16,19,24-25H,1-3,7-8,11,13,17-18H2,(H,31,35)(H,36,37)
InChIKey
CVIIEKAWRWCWEN-UHFFFAOYSA-N
Compound name
3-[[3-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]pyrrolidin-1-yl]methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

512.2424 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.24968 216.5
[M+Na]+ 535.23162 218.4
[M-H]- 511.23512 229.0
[M+NH4]+ 530.27622 221.2
[M+K]+ 551.20556 214.0
[M+H-H2O]+ 495.23966 206.3
[M+HCOO]- 557.24060 229.3
[M+CH3COO]- 571.25625 222.5
[M+Na-2H]- 533.21707 208.6
[M]+ 512.24185 213.7
[M]- 512.24295 213.7
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.