CID 15956468

Chembl263830

Structural Information

Molecular Formula
C28H31N4O4P
SMILES
CC(C)CCN1C2=CC=CC=C2N=C1CN3C4=CC=CC=C4N(C3=O)CC5=CC=C(C=C5)CP(=O)(O)O
InChI
InChI=1S/C28H31N4O4P/c1-20(2)15-16-30-24-8-4-3-7-23(24)29-27(30)18-32-26-10-6-5-9-25(26)31(28(32)33)17-21-11-13-22(14-12-21)19-37(34,35)36/h3-14,20H,15-19H2,1-2H3,(H2,34,35,36)
InChIKey
JGGAOZKYSVBVKZ-UHFFFAOYSA-N
Compound name
[4-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]phenyl]methylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

518.2083 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.21558 229.2
[M+Na]+ 541.19752 236.4
[M-H]- 517.20102 233.7
[M+NH4]+ 536.24212 234.0
[M+K]+ 557.17146 229.9
[M+H-H2O]+ 501.20556 216.1
[M+HCOO]- 563.20650 247.5
[M+CH3COO]- 577.22215 242.1
[M+Na-2H]- 539.18297 224.6
[M]+ 518.20775 235.2
[M]- 518.20885 235.2
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.