CID 490753

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

Structural Information

Molecular Formula
C27H26N6O4
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CC=C(C=C4)N=[N+]=[N-])C(=O)O)N=C2C5=COC=C5
InChI
InChI=1S/C27H26N6O4/c28-32-31-20-9-6-17(7-10-20)14-23(27(35)36)30-26(34)18-8-11-24-22(15-18)29-25(19-12-13-37-16-19)33(24)21-4-2-1-3-5-21/h6-13,15-16,21,23H,1-5,14H2,(H,30,34)(H,35,36)/t23-/m0/s1
InChIKey
CXGZCXWGMGVZDD-QHCPKHFHSA-N
Compound name
(2S)-3-(4-azidophenyl)-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

498.20154 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.20882 213.4
[M+Na]+ 521.19076 213.5
[M-H]- 497.19426 225.9
[M+NH4]+ 516.23536 217.7
[M+K]+ 537.16470 205.2
[M+H-H2O]+ 481.19880 205.8
[M+HCOO]- 543.19974 234.3
[M+CH3COO]- 557.21539 241.9
[M+Na-2H]- 519.17621 216.0
[M]+ 498.20099 209.6
[M]- 498.20209 209.6
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.