CID 490837

.beta.-alanine, n-[4-[[[1-cyclohexyl-2-(3-furanyl)-1h-benzimidazol-5-yl]carbonyl]amino]methyl-1-piperidinyl]carbonyl-

Structural Information

Molecular Formula
C28H35N5O5
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)NCC4CCN(CC4)C(=O)NCCC(=O)O)N=C2C5=COC=C5
InChI
InChI=1S/C28H35N5O5/c34-25(35)8-12-29-28(37)32-13-9-19(10-14-32)17-30-27(36)20-6-7-24-23(16-20)31-26(21-11-15-38-18-21)33(24)22-4-2-1-3-5-22/h6-7,11,15-16,18-19,22H,1-5,8-10,12-14,17H2,(H,29,37)(H,30,36)(H,34,35)
InChIKey
JGTOCODARNPWCF-UHFFFAOYSA-N
Compound name
3-[[4-[[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]methyl]piperidine-1-carbonyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

521.2638 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 522.27108 219.4
[M+Na]+ 544.25302 218.3
[M-H]- 520.25652 227.3
[M+NH4]+ 539.29762 221.5
[M+K]+ 560.22696 215.1
[M+H-H2O]+ 504.26106 208.3
[M+HCOO]- 566.26200 229.8
[M+CH3COO]- 580.27765 223.5
[M+Na-2H]- 542.23847 213.9
[M]+ 521.26325 215.1
[M]- 521.26435 215.1
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.