CID 490808

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

Structural Information

Molecular Formula
C21H23N3O4
SMILES
CC(C(=O)O)NC(=O)C1=CC2=C(C=C1)N(C(=N2)C3=COC=C3)C4CCCCC4
InChI
InChI=1S/C21H23N3O4/c1-13(21(26)27)22-20(25)14-7-8-18-17(11-14)23-19(15-9-10-28-12-15)24(18)16-5-3-2-4-6-16/h7-13,16H,2-6H2,1H3,(H,22,25)(H,26,27)
InChIKey
NKIISXGRVMELDJ-UHFFFAOYSA-N
Compound name
2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

381.16885 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.17613 188.6
[M+Na]+ 404.15807 192.8
[M-H]- 380.16157 196.2
[M+NH4]+ 399.20267 199.0
[M+K]+ 420.13201 190.0
[M+H-H2O]+ 364.16611 179.9
[M+HCOO]- 426.16705 204.4
[M+CH3COO]- 440.18270 197.3
[M+Na-2H]- 402.14352 186.3
[M]+ 381.16830 187.8
[M]- 381.16940 187.8
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.