CID 490809

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

Structural Information

Molecular Formula
C29H30N4O5
SMILES
CC(CC(=O)NC1=CC=CC(=C1)C(=O)O)NC(=O)C2=CC3=C(C=C2)N(C(=N3)C4=COC=C4)C5CCCCC5
InChI
InChI=1S/C29H30N4O5/c1-18(14-26(34)31-22-7-5-6-20(15-22)29(36)37)30-28(35)19-10-11-25-24(16-19)32-27(21-12-13-38-17-21)33(25)23-8-3-2-4-9-23/h5-7,10-13,15-18,23H,2-4,8-9,14H2,1H3,(H,30,35)(H,31,34)(H,36,37)
InChIKey
XODBWJCHSLCTJY-UHFFFAOYSA-N
Compound name
3-[3-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]butanoylamino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

514.2216 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.22888 219.1
[M+Na]+ 537.21082 220.1
[M-H]- 513.21432 229.5
[M+NH4]+ 532.25542 222.8
[M+K]+ 553.18476 217.1
[M+H-H2O]+ 497.21886 208.8
[M+HCOO]- 559.21980 233.6
[M+CH3COO]- 573.23545 224.8
[M+Na-2H]- 535.19627 214.8
[M]+ 514.22105 218.2
[M]- 514.22215 218.2
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.