CID 490739

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

Structural Information

Molecular Formula
C27H27N3O5
SMILES
COC1=CC=C(C=C1)C(C(=O)O)NC(=O)C2=CC3=C(C=C2)N(C(=N3)C4=COC=C4)C5CCCCC5
InChI
InChI=1S/C27H27N3O5/c1-34-21-10-7-17(8-11-21)24(27(32)33)29-26(31)18-9-12-23-22(15-18)28-25(19-13-14-35-16-19)30(23)20-5-3-2-4-6-20/h7-16,20,24H,2-6H2,1H3,(H,29,31)(H,32,33)
InChIKey
XFFZZYGUUGRGJV-UHFFFAOYSA-N
Compound name
2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-2-(4-methoxyphenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

473.19507 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.20235 209.4
[M+Na]+ 496.18429 212.4
[M-H]- 472.18779 220.1
[M+NH4]+ 491.22889 215.3
[M+K]+ 512.15823 209.3
[M+H-H2O]+ 456.19233 199.3
[M+HCOO]- 518.19327 224.4
[M+CH3COO]- 532.20892 216.5
[M+Na-2H]- 494.16974 205.8
[M]+ 473.19452 209.7
[M]- 473.19562 209.7
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.