CID 490749

L-phenylalanine, 4-cyano-n-[[1-cyclohexyl-2-(3-furanyl)-1h-benzimidazol-5-yl]carbonyl]-

Structural Information

Molecular Formula
C28H26N4O4
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CC=C(C=C4)C#N)C(=O)O)N=C2C5=COC=C5
InChI
InChI=1S/C28H26N4O4/c29-16-19-8-6-18(7-9-19)14-24(28(34)35)31-27(33)20-10-11-25-23(15-20)30-26(21-12-13-36-17-21)32(25)22-4-2-1-3-5-22/h6-13,15,17,22,24H,1-5,14H2,(H,31,33)(H,34,35)/t24-/m0/s1
InChIKey
WFIURKKQXDKLEZ-DEOSSOPVSA-N
Compound name
(2S)-3-(4-cyanophenyl)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

482.1954 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.20268 218.3
[M+Na]+ 505.18462 224.1
[M-H]- 481.18812 224.6
[M+NH4]+ 500.22922 222.4
[M+K]+ 521.15856 215.7
[M+H-H2O]+ 465.19266 200.9
[M+HCOO]- 527.19360 229.0
[M+CH3COO]- 541.20925 222.7
[M+Na-2H]- 503.17007 213.1
[M]+ 482.19485 211.5
[M]- 482.19595 211.5
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.