CID 512303

Chembl112700

Structural Information

Molecular Formula
C17H19N6O7P
SMILES
C1=CC=C(C(=C1)C(=O)NCC(CN2C=NC3=C(N=CN=C32)N)OCP(=O)(O)O)C(=O)O
InChI
InChI=1S/C17H19N6O7P/c18-14-13-15(21-7-20-14)23(8-22-13)6-10(30-9-31(27,28)29)5-19-16(24)11-3-1-2-4-12(11)17(25)26/h1-4,7-8,10H,5-6,9H2,(H,19,24)(H,25,26)(H2,18,20,21)(H2,27,28,29)
InChIKey
KQAQPBPPBGLXOV-UHFFFAOYSA-N
Compound name
2-[[3-(6-aminopurin-9-yl)-2-(phosphonomethoxy)propyl]carbamoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

450.1053 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.11258 195.9
[M+Na]+ 473.09452 199.4
[M-H]- 449.09802 194.2
[M+NH4]+ 468.13912 198.6
[M+K]+ 489.06846 197.8
[M+H-H2O]+ 433.10256 184.0
[M+HCOO]- 495.10350 214.5
[M+CH3COO]- 509.11915 228.8
[M+Na-2H]- 471.07997 196.6
[M]+ 450.10475 197.5
[M]- 450.10585 197.5
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.