CID 490727

2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]-2-[4-(trifluoromethyl)phenyl]acetic acid

Structural Information

Molecular Formula
C27H24F3N3O4
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)NC(C4=CC=C(C=C4)C(F)(F)F)C(=O)O)N=C2C5=COC=C5
InChI
InChI=1S/C27H24F3N3O4/c28-27(29,30)19-9-6-16(7-10-19)23(26(35)36)32-25(34)17-8-11-22-21(14-17)31-24(18-12-13-37-15-18)33(22)20-4-2-1-3-5-20/h6-15,20,23H,1-5H2,(H,32,34)(H,35,36)
InChIKey
FOUCITVYWUHXMU-UHFFFAOYSA-N
Compound name
2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-2-[4-(trifluoromethyl)phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

511.1719 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 512.17918 215.6
[M+Na]+ 534.16112 219.6
[M-H]- 510.16462 222.6
[M+NH4]+ 529.20572 220.2
[M+K]+ 550.13506 215.0
[M+H-H2O]+ 494.16916 203.7
[M+HCOO]- 556.17010 225.7
[M+CH3COO]- 570.18575 221.4
[M+Na-2H]- 532.14657 211.5
[M]+ 511.17135 211.4
[M]- 511.17245 211.4
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.