CID 6479944

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

Structural Information

Molecular Formula
C42H38N4O5
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CC=C(C=C4)C5=CC=CC=C5)C(=O)NC6=CC=C(C=C6)/C=C/C(=O)O)N=C2C7=COC=C7
InChI
InChI=1S/C42H38N4O5/c47-39(48)22-15-28-13-19-34(20-14-28)43-42(50)37(25-29-11-16-31(17-12-29)30-7-3-1-4-8-30)45-41(49)32-18-21-38-36(26-32)44-40(33-23-24-51-27-33)46(38)35-9-5-2-6-10-35/h1,3-4,7-8,11-24,26-27,35,37H,2,5-6,9-10,25H2,(H,43,50)(H,45,49)(H,47,48)/b22-15+/t37-/m0/s1
InChIKey
BLTRYXUICCPPID-HQQGJSJPSA-N
Compound name
(E)-3-[4-[[(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(4-phenylphenyl)propanoyl]amino]phenyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

678.28424 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 679.29152 252.4
[M+Na]+ 701.27346 250.2
[M-H]- 677.27696 267.2
[M+NH4]+ 696.31806 247.9
[M+K]+ 717.24740 245.4
[M+H-H2O]+ 661.28150 239.3
[M+HCOO]- 723.28244 264.1
[M+CH3COO]- 737.29809 254.4
[M+Na-2H]- 699.25891 245.7
[M]+ 678.28369 249.5
[M]- 678.28479 249.5
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.