PubChemLite - Pd135928 (C17H20N5O7P)

Structural Information

Molecular Formula

SMILES

CC1=C2C(=CC=C1)COP(=O)(O2)OCC(CO)OCN3C=NC4=C3N=C(NC4=O)N

InChI

InChI=1S/C17H20N5O7P/c1-10-3-2-4-11-6-27-30(25,29-14(10)11)28-7-12(5-23)26-9-22-8-19-13-15(22)20-17(18)21-16(13)24/h2-4,8,12,23H,5-7,9H2,1H3,(H3,18,20,21,24)

InChIKey

ZAYQPAHALAMQRS-UHFFFAOYSA-N

Compound name

2-amino-9-[[1-hydroxy-3-[(8-methyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxy]propan-2-yl]oxymethyl]-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]+	438.11733	198.3
[M+Na]+	460.09927	206.0
[M-H]-	436.10277	199.6
[M+NH4]+	455.14387	203.3
[M+K]+	476.07321	205.1
[M+H-H2O]+	420.10731	185.6
[M+HCOO]-	482.10825	215.2
[M+CH3COO]-	496.12390	226.4
[M+Na-2H]-	458.08472	199.3
[M]+	437.10950	203.3
[M]-	437.11060	203.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.11733

198.3

[M+Na]+

460.09927

206.0

[M-H]-

436.10277

199.6

[M+NH4]+

455.14387

203.3

[M+K]+

476.07321

205.1

[M+H-H2O]+

420.10731

185.6

[M+HCOO]-

482.10825

215.2

[M+CH3COO]-

496.12390

226.4

[M+Na-2H]-

458.08472

199.3

[M]+

437.10950

203.3

[M]-

437.11060

203.3

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

Pd135928

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe