PubChemLite - Chembl316665 (C18H22N5O6P)

Structural Information

Molecular Formula

SMILES

CC1=C2C(=CC=C1)COP(=O)(O2)OCC(CCN3C=NC4=C3N=C(NC4=O)N)CO

InChI

InChI=1S/C18H22N5O6P/c1-11-3-2-4-13-9-28-30(26,29-15(11)13)27-8-12(7-24)5-6-23-10-20-14-16(23)21-18(19)22-17(14)25/h2-4,10,12,24H,5-9H2,1H3,(H3,19,21,22,25)

InChIKey

VIOAGUPGYKDILY-UHFFFAOYSA-N

Compound name

2-amino-9-[3-(hydroxymethyl)-4-[(8-methyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxy]butyl]-1H-purin-6-one

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	436.13805	201.7
[M+Na]+	458.11999	209.4
[M-H]-	434.12349	202.8
[M+NH4]+	453.16459	206.9
[M+K]+	474.09393	207.3
[M+H-H2O]+	418.12803	188.9
[M+HCOO]-	480.12897	218.1
[M+CH3COO]-	494.14462	226.8
[M+Na-2H]-	456.10544	201.7
[M]+	435.13022	205.6
[M]-	435.13132	205.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.13805

201.7

[M+Na]+

458.11999

209.4

[M-H]-

434.12349

202.8

[M+NH4]+

453.16459

206.9

[M+K]+

474.09393

207.3

[M+H-H2O]+

418.12803

188.9

[M+HCOO]-

480.12897

218.1

[M+CH3COO]-

494.14462

226.8

[M+Na-2H]-

456.10544

201.7

[M]+

435.13022

205.6

[M]-

435.13132

205.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Chembl316665

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe