PubChemLite - Guanosine-2',3'-o-methylidenephosphonate (C11H14N5O8P)

Structural Information

Molecular Formula

SMILES

C1=NC2=C(N1[C@H]3[C@H]4[C@@H]([C@H](O3)CO)O[C@@H](O4)P(=O)(O)O)N=C(NC2=O)N

InChI

InChI=1S/C11H14N5O8P/c12-10-14-7-4(8(18)15-10)13-2-16(7)9-6-5(3(1-17)22-9)23-11(24-6)25(19,20)21/h2-3,5-6,9,11,17H,1H2,(H2,19,20,21)(H3,12,14,15,18)/t3-,5-,6-,9-,11+/m1/s1

InChIKey

GKAPYWCOOQBBHV-KXSYMAMXSA-N

Compound name

[(2S,3aR,4R,6R,6aR)-4-(2-amino-6-oxo-1H-purin-9-yl)-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]phosphonic 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	180.3
[M+Na]+	398.04722	187.8
[M-H]-	374.05072	181.3
[M+NH4]+	393.09182	187.2
[M+K]+	414.02116	188.9
[M+H-H2O]+	358.05526	173.4
[M+HCOO]-	420.05620	195.0
[M+CH3COO]-	434.07185	210.3
[M+Na-2H]-	396.03267	178.5
[M]+	375.05745	182.3
[M]-	375.05855	182.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

376.06528

180.3

[M+Na]+

398.04722

187.8

[M-H]-

374.05072

181.3

[M+NH4]+

393.09182

187.2

[M+K]+

414.02116

188.9

[M+H-H2O]+

358.05526

173.4

[M+HCOO]-

420.05620

195.0

[M+CH3COO]-

434.07185

210.3

[M+Na-2H]-

396.03267

178.5

[M]+

375.05745

182.3

[M]-

375.05855

182.3

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

Guanosine-2',3'-o-methylidenephosphonate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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