CID 490851

(1s,2r)-2-[[4-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]cyclohexyl]carbamoyl]cyclohexanecarboxylic acid

Structural Information

Molecular Formula
C32H40N4O5
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)NC4CCC(CC4)NC(=O)[C@@H]5CCCC[C@@H]5C(=O)O)N=C2C6=COC=C6
InChI
InChI=1S/C32H40N4O5/c37-30(33-22-11-13-23(14-12-22)34-31(38)25-8-4-5-9-26(25)32(39)40)20-10-15-28-27(18-20)35-29(21-16-17-41-19-21)36(28)24-6-2-1-3-7-24/h10,15-19,22-26H,1-9,11-14H2,(H,33,37)(H,34,38)(H,39,40)/t22?,23?,25-,26+/m1/s1
InChIKey
VZCRHFZRHUJIJL-NIOIZWOTSA-N
Compound name
(1S,2R)-2-[[4-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclohexyl]carbamoyl]cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

560.29987 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.30715 226.5
[M+Na]+ 583.28909 222.7
[M-H]- 559.29259 237.3
[M+NH4]+ 578.33369 227.5
[M+K]+ 599.26303 219.3
[M+H-H2O]+ 543.29713 215.4
[M+HCOO]- 605.29807 233.5
[M+CH3COO]- 619.31372 229.1
[M+Na-2H]- 581.27454 217.7
[M]+ 560.29932 216.7
[M]- 560.30042 216.7
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.