CID 490818

2-[[4-[[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]methyl]piperidine-1-carbonyl]amino]acetic acid

Structural Information

Molecular Formula
C27H33N5O5
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)NCC4CCN(CC4)C(=O)NCC(=O)O)N=C2C5=COC=C5
InChI
InChI=1S/C27H33N5O5/c33-24(34)16-29-27(36)31-11-8-18(9-12-31)15-28-26(35)19-6-7-23-22(14-19)30-25(20-10-13-37-17-20)32(23)21-4-2-1-3-5-21/h6-7,10,13-14,17-18,21H,1-5,8-9,11-12,15-16H2,(H,28,35)(H,29,36)(H,33,34)
InChIKey
LWNVURXPJBIPGS-UHFFFAOYSA-N
Compound name
2-[[4-[[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]methyl]piperidine-1-carbonyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

507.24817 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.25545 215.4
[M+Na]+ 530.23739 214.8
[M-H]- 506.24089 223.6
[M+NH4]+ 525.28199 218.1
[M+K]+ 546.21133 211.7
[M+H-H2O]+ 490.24543 204.4
[M+HCOO]- 552.24637 226.1
[M+CH3COO]- 566.26202 219.9
[M+Na-2H]- 528.22284 210.4
[M]+ 507.24762 210.8
[M]- 507.24872 210.8
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.