CID 490853

4-[[4-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]cyclohexyl]amino]-3,3-dimethyl-4-oxo-butanoic acid

Structural Information

Molecular Formula
C30H38N4O5
SMILES
CC(C)(CC(=O)O)C(=O)NC1CCC(CC1)NC(=O)C2=CC3=C(C=C2)N(C(=N3)C4=COC=C4)C5CCCCC5
InChI
InChI=1S/C30H38N4O5/c1-30(2,17-26(35)36)29(38)32-22-11-9-21(10-12-22)31-28(37)19-8-13-25-24(16-19)33-27(20-14-15-39-18-20)34(25)23-6-4-3-5-7-23/h8,13-16,18,21-23H,3-7,9-12,17H2,1-2H3,(H,31,37)(H,32,38)(H,35,36)
InChIKey
BFEZBIKUDRQZBR-UHFFFAOYSA-N
Compound name
4-[[4-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclohexyl]amino]-3,3-dimethyl-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

534.28424 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.29152 223.9
[M+Na]+ 557.27346 222.2
[M-H]- 533.27696 232.9
[M+NH4]+ 552.31806 226.8
[M+K]+ 573.24740 219.7
[M+H-H2O]+ 517.28150 214.3
[M+HCOO]- 579.28244 233.3
[M+CH3COO]- 593.29809 249.6
[M+Na-2H]- 555.25891 219.1
[M]+ 534.28369 219.3
[M]- 534.28479 219.3
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.