PubChemLite - 3'-deoxy 3'-amino adenosine-5'-diphosphate (C10H16N6O9P2)

Structural Information

Molecular Formula

SMILES

C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)N)O)N

InChI

InChI=1S/C10H16N6O9P2/c11-5-4(1-23-27(21,22)25-26(18,19)20)24-10(7(5)17)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17H,1,11H2,(H,21,22)(H2,12,13,14)(H2,18,19,20)/t4-,5-,7-,10-/m1/s1

InChIKey

VKODIDNZKBYXJO-QYYRPYCUSA-N

Compound name

[(2S,3S,4R,5R)-3-amino-5-(6-aminopurin-9-yl)-4-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.

3'-deoxy 3'-amino adenosine-5'-diphosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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