PubChemLite - 5'-xanthylic acid (C10H13N4O9P)

Structural Information

Molecular Formula

SMILES

C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)NC(=O)NC2=O

InChI

InChI=1S/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18)/t3-,5-,6-,9-/m1/s1

InChIKey

DCTLYFZHFGENCW-UUOKFMHZSA-N

Compound name

[(2R,3S,4R,5R)-5-(2,6-dioxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen 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]+	365.04930	174.7
[M+Na]+	387.03124	182.5
[M-H]-	363.03474	171.3
[M+NH4]+	382.07584	181.1
[M+K]+	403.00518	181.1
[M+H-H2O]+	347.03928	166.2
[M+HCOO]-	409.04022	189.6
[M+CH3COO]-	423.05587	200.3
[M+Na-2H]-	385.01669	173.8
[M]+	364.04147	175.6
[M]-	364.04257	175.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

365.04930

174.7

[M+Na]+

387.03124

182.5

[M-H]-

363.03474

171.3

[M+NH4]+

382.07584

181.1

[M+K]+

403.00518

181.1

[M+H-H2O]+

347.03928

166.2

[M+HCOO]-

409.04022

189.6

[M+CH3COO]-

423.05587

200.3

[M+Na-2H]-

385.01669

173.8

[M]+

364.04147

175.6

[M]-

364.04257

175.6

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

5'-xanthylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe