PubChemLite - 5'-guanylic acid, 7-oxide, disodium salt, pentahydrate (C10H14N5O9P)

Structural Information

Molecular Formula

SMILES

C1=[N+](C2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N=C(NC2=O)N)[O-]

InChI

InChI=1S/C10H14N5O9P/c11-10-12-7-4(8(18)13-10)15(19)2-14(7)9-6(17)5(16)3(24-9)1-23-25(20,21)22/h2-3,5-6,9,16-17H,1H2,(H2,20,21,22)(H3,11,12,13,18)/t3-,5-,6-,9-/m1/s1

InChIKey

BUBORJWOHDEIGW-UUOKFMHZSA-N

Compound name

[(2R,3S,4R,5R)-5-(2-amino-7-oxido-6-oxo-1H-purin-7-ium-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]+	380.06020	176.1
[M+Na]+	402.04214	182.3
[M-H]-	378.04564	173.0
[M+NH4]+	397.08674	181.1
[M+K]+	418.01608	176.2
[M+H-H2O]+	362.05018	171.8
[M+HCOO]-	424.05112	191.6
[M+CH3COO]-	438.06677	197.3
[M+Na-2H]-	400.02759	180.0
[M]+	379.05237	173.5
[M]-	379.05347	173.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

380.06020

176.1

[M+Na]+

402.04214

182.3

[M-H]-

378.04564

173.0

[M+NH4]+

397.08674

181.1

[M+K]+

418.01608

176.2

[M+H-H2O]+

362.05018

171.8

[M+HCOO]-

424.05112

191.6

[M+CH3COO]-

438.06677

197.3

[M+Na-2H]-

400.02759

180.0

[M]+

379.05237

173.5

[M]-

379.05347

173.5

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

5'-guanylic acid, 7-oxide, disodium salt, pentahydrate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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