PubChemLite - 104532-18-5 (C11H14N5O8P)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(C(=O)O)O)O

InChI

InChI=1S/C11H14N5O8P/c12-10-14-8-7(9(18)15-10)13-3-16(8)6-1-4(17)5(24-6)2-23-25(21,22)11(19)20/h3-6,17H,1-2H2,(H,19,20)(H,21,22)(H3,12,14,15,18)/t4-,5+,6+/m0/s1

InChIKey

RXAOQNWBWWXYNT-KVQBGUIXSA-N

Compound name

[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]formic acid

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]+	376.06528	177.1
[M+Na]+	398.04722	183.7
[M-H]-	374.05072	175.5
[M+NH4]+	393.09182	183.6
[M+K]+	414.02116	183.2
[M+H-H2O]+	358.05526	167.7
[M+HCOO]-	420.05620	194.2
[M+CH3COO]-	434.07185	209.1
[M+Na-2H]-	396.03267	175.9
[M]+	375.05745	177.8
[M]-	375.05855	177.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

376.06528

177.1

[M+Na]+

398.04722

183.7

[M-H]-

374.05072

175.5

[M+NH4]+

393.09182

183.6

[M+K]+

414.02116

183.2

[M+H-H2O]+

358.05526

167.7

[M+HCOO]-

420.05620

194.2

[M+CH3COO]-

434.07185

209.1

[M+Na-2H]-

396.03267

175.9

[M]+

375.05745

177.8

[M]-

375.05855

177.8

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

104532-18-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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