CID 135439595

Chembl321819

Structural Information

Molecular Formula
C12H22N6O5P
SMILES
C[N+](C)(C)CC(CN1C=NC2=C1N=C(NC2=O)N)OCP(=O)(O)O
InChI
InChI=1S/C12H21N6O5P/c1-18(2,3)5-8(23-7-24(20,21)22)4-17-6-14-9-10(17)15-12(13)16-11(9)19/h6,8H,4-5,7H2,1-3H3,(H4-,13,15,16,19,20,21,22)/p+1
InChIKey
NUTFBPHQMGGSOQ-UHFFFAOYSA-O
Compound name
[3-(2-amino-6-oxo-1H-purin-9-yl)-2-(phosphonomethoxy)propyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

361.13892 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.14620 178.8
[M+Na]+ 384.12814 185.3
[M-H]- 360.13164 175.7
[M+NH4]+ 379.17274 187.2
[M+K]+ 400.10208 177.7
[M+H-H2O]+ 344.13618 171.5
[M+HCOO]- 406.13712 198.7
[M+CH3COO]- 420.15277 206.9
[M+Na-2H]- 382.11359 186.2
[M]+ 361.13837 180.0
[M]- 361.13947 180.0
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.