PubChemLite - Schembl29417942 (C20H26N10O12P2)

Structural Information

Molecular Formula

SMILES

C1C(C(OC1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)OC4CC(OC4COP(=O)(O)O)N5C=NC6=C(N=CN=C65)N)O

InChI

InChI=1S/C20H26N10O12P2/c21-16-14-17(24-5-23-16)29(6-25-14)13-2-9(11(41-13)4-38-43(33,34)35)42-44(36,37)39-3-10-8(31)1-12(40-10)30-7-26-15-18(30)27-20(22)28-19(15)32/h5-13,31H,1-4H2,(H,36,37)(H2,21,23,24)(H2,33,34,35)(H3,22,27,28,32)

InChIKey

PSPZGWFYLIFCMS-UHFFFAOYSA-N

Compound name

[5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl [5-(6-aminopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate

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]+	661.12795	220.8
[M+Na]+	683.10989	226.1
[M-H]-	659.11339	211.1
[M+NH4]+	678.15449	220.0
[M+K]+	699.08383	227.0
[M+H-H2O]+	643.11793	206.0
[M+HCOO]-	705.11887	221.8
[M+CH3COO]-	719.13452	225.8
[M+Na-2H]-	681.09534	203.2
[M]+	660.12012	220.7
[M]-	660.12122	220.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

661.12795

220.8

[M+Na]+

683.10989

226.1

[M-H]-

659.11339

211.1

[M+NH4]+

678.15449

220.0

[M+K]+

699.08383

227.0

[M+H-H2O]+

643.11793

206.0

[M+HCOO]-

705.11887

221.8

[M+CH3COO]-

719.13452

225.8

[M+Na-2H]-

681.09534

203.2

[M]+

660.12012

220.7

[M]-

660.12122

220.7

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

Schembl29417942

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe