CID 490858

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

Structural Information

Molecular Formula
C27H27N3O4
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)NC4=CC=CC(=C4)CCC(=O)O)N=C2C5=COC=C5
InChI
InChI=1S/C27H27N3O4/c31-25(32)12-9-18-5-4-6-21(15-18)28-27(33)19-10-11-24-23(16-19)29-26(20-13-14-34-17-20)30(24)22-7-2-1-3-8-22/h4-6,10-11,13-17,22H,1-3,7-9,12H2,(H,28,33)(H,31,32)
InChIKey
XFKHSUWKUDBSEU-UHFFFAOYSA-N
Compound name
3-[3-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

457.20016 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.20744 207.6
[M+Na]+ 480.18938 211.3
[M-H]- 456.19288 218.1
[M+NH4]+ 475.23398 214.4
[M+K]+ 496.16332 206.7
[M+H-H2O]+ 440.19742 197.3
[M+HCOO]- 502.19836 223.4
[M+CH3COO]- 516.21401 215.0
[M+Na-2H]- 478.17483 204.6
[M]+ 457.19961 207.1
[M]- 457.20071 207.1
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.