CID 6479935

(2e)-3-(4-{[(2s)-2-({[1-cyclohexyl-2-(3-furyl)-1h-benzimidazol-5-yl]carbonyl}amino)-2-phenylacetyl]amino}phenyl)acrylic acid

Structural Information

Molecular Formula
C35H32N4O5
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](C4=CC=CC=C4)C(=O)NC5=CC=C(C=C5)/C=C/C(=O)O)N=C2C6=COC=C6
InChI
InChI=1S/C35H32N4O5/c40-31(41)18-13-23-11-15-27(16-12-23)36-35(43)32(24-7-3-1-4-8-24)38-34(42)25-14-17-30-29(21-25)37-33(26-19-20-44-22-26)39(30)28-9-5-2-6-10-28/h1,3-4,7-8,11-22,28,32H,2,5-6,9-10H2,(H,36,43)(H,38,42)(H,40,41)/b18-13+/t32-/m0/s1
InChIKey
MHFLLWBJIBTHIY-JQZLHZHWSA-N
Compound name
(E)-3-[4-[[(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-2-phenylacetyl]amino]phenyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

588.23724 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.24452 234.1
[M+Na]+ 611.22646 233.5
[M-H]- 587.22996 246.8
[M+NH4]+ 606.27106 233.9
[M+K]+ 627.20040 229.3
[M+H-H2O]+ 571.23450 222.5
[M+HCOO]- 633.23544 247.6
[M+CH3COO]- 647.25109 238.1
[M+Na-2H]- 609.21191 229.2
[M]+ 588.23669 231.6
[M]- 588.23779 231.6
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.