CID 6479947

(2e)-3-[3-({[1-({[1-cyclohexyl-2-(3-furyl)-1h-benzimidazol-5-yl]carbonyl}amino)cyclopentyl]carbonyl}amino)-4-morpholin-4-ylphenyl]acrylic acid

Structural Information

Molecular Formula
C37H41N5O6
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)NC4(CCCC4)C(=O)NC5=C(C=CC(=C5)/C=C/C(=O)O)N6CCOCC6)N=C2C7=COC=C7
InChI
InChI=1S/C37H41N5O6/c43-33(44)13-9-25-8-11-31(41-17-20-47-21-18-41)29(22-25)39-36(46)37(15-4-5-16-37)40-35(45)26-10-12-32-30(23-26)38-34(27-14-19-48-24-27)42(32)28-6-2-1-3-7-28/h8-14,19,22-24,28H,1-7,15-18,20-21H2,(H,39,46)(H,40,45)(H,43,44)/b13-9+
InChIKey
UNXYBHYMGWWUDX-UKTHLTGXSA-N
Compound name
(E)-3-[3-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]-4-morpholin-4-ylphenyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

651.30566 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 652.31294 239.4
[M+Na]+ 674.29488 236.4
[M-H]- 650.29838 253.7
[M+NH4]+ 669.33948 237.5
[M+K]+ 690.26882 234.3
[M+H-H2O]+ 634.30292 228.7
[M+HCOO]- 696.30386 246.4
[M+CH3COO]- 710.31951 241.7
[M+Na-2H]- 672.28033 230.2
[M]+ 651.30511 233.4
[M]- 651.30621 233.4
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.