CID 491270

(2s)-3-[4-azido-3-(carboxymethyloxy)phenyl]-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]propanoic acid

Structural Information

Molecular Formula
C29H28N6O7
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CC(=C(C=C4)N=[N+]=[N-])OCC(=O)O)C(=O)O)N=C2C5=COC=C5
InChI
InChI=1S/C29H28N6O7/c30-34-33-21-8-6-17(13-25(21)42-16-26(36)37)12-23(29(39)40)32-28(38)18-7-9-24-22(14-18)31-27(19-10-11-41-15-19)35(24)20-4-2-1-3-5-20/h6-11,13-15,20,23H,1-5,12,16H2,(H,32,38)(H,36,37)(H,39,40)/t23-/m0/s1
InChIKey
RJRQJUGXDLNICG-QHCPKHFHSA-N
Compound name
(2S)-3-[4-azido-3-(carboxymethoxy)phenyl]-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

572.20197 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 573.20925 226.4
[M+Na]+ 595.19119 224.4
[M-H]- 571.19469 237.8
[M+NH4]+ 590.23579 226.6
[M+K]+ 611.16513 218.2
[M+H-H2O]+ 555.19923 219.1
[M+HCOO]- 617.20017 244.6
[M+CH3COO]- 631.21582 253.5
[M+Na-2H]- 593.17664 227.8
[M]+ 572.20142 224.4
[M]- 572.20252 224.4
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.