CID 490839

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

Structural Information

Molecular Formula
C28H35N5O5
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)NC4CCCC(C4)NC(=O)NCCC(=O)O)N=C2C5=COC=C5
InChI
InChI=1S/C28H35N5O5/c34-25(35)11-13-29-28(37)31-21-6-4-5-20(16-21)30-27(36)18-9-10-24-23(15-18)32-26(19-12-14-38-17-19)33(24)22-7-2-1-3-8-22/h9-10,12,14-15,17,20-22H,1-8,11,13,16H2,(H,30,36)(H,34,35)(H2,29,31,37)
InChIKey
GMGATYPQEPNBAA-UHFFFAOYSA-N
Compound name
3-[[3-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclohexyl]carbamoylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

521.2638 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 522.27108 216.9
[M+Na]+ 544.25302 215.0
[M-H]- 520.25652 226.0
[M+NH4]+ 539.29762 220.1
[M+K]+ 560.22696 212.3
[M+H-H2O]+ 504.26106 206.5
[M+HCOO]- 566.26200 229.7
[M+CH3COO]- 580.27765 248.3
[M+Na-2H]- 542.23847 212.8
[M]+ 521.26325 211.7
[M]- 521.26435 211.7
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.