CID 490794

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

Structural Information

Molecular Formula
C22H25N3O4
SMILES
CC(CC(=O)O)NC(=O)C1=CC2=C(C=C1)N(C(=N2)C3=COC=C3)C4CCCCC4
InChI
InChI=1S/C22H25N3O4/c1-14(11-20(26)27)23-22(28)15-7-8-19-18(12-15)24-21(16-9-10-29-13-16)25(19)17-5-3-2-4-6-17/h7-10,12-14,17H,2-6,11H2,1H3,(H,23,28)(H,26,27)
InChIKey
CSCMSUTWBYUDLK-UHFFFAOYSA-N
Compound name
3-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

395.1845 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.19178 193.0
[M+Na]+ 418.17372 196.7
[M-H]- 394.17722 200.5
[M+NH4]+ 413.21832 202.8
[M+K]+ 434.14766 193.8
[M+H-H2O]+ 378.18176 184.1
[M+HCOO]- 440.18270 208.5
[M+CH3COO]- 454.19835 201.3
[M+Na-2H]- 416.15917 190.2
[M]+ 395.18395 192.6
[M]- 395.18505 192.6
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.