PubChemLite - Dzdp (C10H16N6O9P2)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=C(N=C32)N)N)COP(=O)(O)OP(=O)(O)O)O

InChI

InChI=1S/C10H16N6O9P2/c11-8-7-9(15-10(12)14-8)16(3-13-7)6-1-4(17)5(24-6)2-23-27(21,22)25-26(18,19)20/h3-6,17H,1-2H2,(H,21,22)(H2,18,19,20)(H4,11,12,14,15)/t4-,5+,6+/m0/s1

InChIKey

VYJMSGDLIGSRJI-KVQBGUIXSA-N

Compound name

[(2R,3S,5R)-5-(2,6-diaminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl phosphono 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]+	427.05268	185.7
[M+Na]+	449.03462	189.3
[M-H]-	425.03812	182.5
[M+NH4]+	444.07922	189.6
[M+K]+	465.00856	191.5
[M+H-H2O]+	409.04266	173.9
[M+HCOO]-	471.04360	207.0
[M+CH3COO]-	485.05925	221.4
[M+Na-2H]-	447.02007	188.6
[M]+	426.04485	185.9
[M]-	426.04595	185.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.05268

185.7

[M+Na]+

449.03462

189.3

[M-H]-

425.03812

182.5

[M+NH4]+

444.07922

189.6

[M+K]+

465.00856

191.5

[M+H-H2O]+

409.04266

173.9

[M+HCOO]-

471.04360

207.0

[M+CH3COO]-

485.05925

221.4

[M+Na-2H]-

447.02007

188.6

[M]+

426.04485

185.9

[M]-

426.04595

185.9

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

Dzdp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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