CID 15956470

Chembl383047

Structural Information

Molecular Formula
C31H34N5O7P
SMILES
CC(C)CCN1C2=CC=CC=C2N=C1CN3C4=CC=CC=C4N(C3=O)CC5=CC=C(C=C5)C(=O)N[C@@H](CP(=O)(O)O)C(=O)O
InChI
InChI=1S/C31H34N5O7P/c1-20(2)15-16-34-25-8-4-3-7-23(25)32-28(34)18-36-27-10-6-5-9-26(27)35(31(36)40)17-21-11-13-22(14-12-21)29(37)33-24(30(38)39)19-44(41,42)43/h3-14,20,24H,15-19H2,1-2H3,(H,33,37)(H,38,39)(H2,41,42,43)/t24-/m0/s1
InChIKey
ADZMQDMJEPYXLN-DEOSSOPVSA-N
Compound name
(2R)-2-[[4-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoyl]amino]-3-phosphonopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

619.2196 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 620.22688 242.2
[M+Na]+ 642.20882 244.2
[M-H]- 618.21232 245.6
[M+NH4]+ 637.25342 241.0
[M+K]+ 658.18276 241.5
[M+H-H2O]+ 602.21686 230.0
[M+HCOO]- 664.21780 256.9
[M+CH3COO]- 678.23345 261.1
[M+Na-2H]- 640.19427 236.7
[M]+ 619.21905 247.6
[M]- 619.22015 247.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.