CID 490745

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

Structural Information

Molecular Formula
C27H26FN3O4
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CC=C(C=C4)F)C(=O)O)N=C2C5=COC=C5
InChI
InChI=1S/C27H26FN3O4/c28-20-9-6-17(7-10-20)14-23(27(33)34)30-26(32)18-8-11-24-22(15-18)29-25(19-12-13-35-16-19)31(24)21-4-2-1-3-5-21/h6-13,15-16,21,23H,1-5,14H2,(H,30,32)(H,33,34)/t23-/m0/s1
InChIKey
PSIJRWFXSWITNY-QHCPKHFHSA-N
Compound name
(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

475.19073 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.19801 210.4
[M+Na]+ 498.17995 213.8
[M-H]- 474.18345 219.6
[M+NH4]+ 493.22455 216.3
[M+K]+ 514.15389 209.3
[M+H-H2O]+ 458.18799 199.4
[M+HCOO]- 520.18893 224.2
[M+CH3COO]- 534.20458 217.1
[M+Na-2H]- 496.16540 205.9
[M]+ 475.19018 208.5
[M]- 475.19128 208.5
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.