CID 512309

Chembl325741

Structural Information

Molecular Formula
C12H22N6O4P
SMILES
C[N+](C)(C)CC(CN1C=NC2=C(N=CN=C21)N)OCP(=O)(O)O
InChI
InChI=1S/C12H21N6O4P/c1-18(2,3)5-9(22-8-23(19,20)21)4-17-7-16-10-11(13)14-6-15-12(10)17/h6-7,9H,4-5,8H2,1-3H3,(H3-,13,14,15,19,20,21)/p+1
InChIKey
PBXFYMBAUXCIFL-UHFFFAOYSA-O
Compound name
[3-(6-aminopurin-9-yl)-2-(phosphonomethoxy)propyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

345.144 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.15128 176.3
[M+Na]+ 368.13322 182.5
[M-H]- 344.13672 174.1
[M+NH4]+ 363.17782 186.0
[M+K]+ 384.10716 175.5
[M+H-H2O]+ 328.14126 168.6
[M+HCOO]- 390.14220 197.5
[M+CH3COO]- 404.15785 206.6
[M+Na-2H]- 366.11867 184.4
[M]+ 345.14345 178.4
[M]- 345.14455 178.4
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.