PubChemLite - 9-deazainosine-2',3'-o-ethylidenephosphonate (C13H16N3O8P)

Structural Information

Molecular Formula

SMILES

C1=C(C2=C(N1)C(=O)NC=N2)[C@H]3[C@H]4[C@@H]([C@H](O3)CO)O[C@H](O4)CP(=O)(O)O

InChI

InChI=1S/C13H16N3O8P/c17-2-6-11-12(24-7(23-11)3-25(19,20)21)10(22-6)5-1-14-9-8(5)15-4-16-13(9)18/h1,4,6-7,10-12,14,17H,2-3H2,(H,15,16,18)(H2,19,20,21)/t6-,7-,10+,11-,12+/m1/s1

InChIKey

ZOEDLCUBOBTIHG-USQSKNHBSA-N

Compound name

[(2S,3aS,4S,6R,6aR)-6-(hydroxymethyl)-4-(4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]methylphosphonic 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]+	374.07478	180.6
[M+Na]+	396.05672	187.3
[M-H]-	372.06022	181.2
[M+NH4]+	391.10132	188.6
[M+K]+	412.03066	187.5
[M+H-H2O]+	356.06476	174.4
[M+HCOO]-	418.06570	194.2
[M+CH3COO]-	432.08135	204.4
[M+Na-2H]-	394.04217	178.8
[M]+	373.06695	182.3
[M]-	373.06805	182.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

374.07478

180.6

[M+Na]+

396.05672

187.3

[M-H]-

372.06022

181.2

[M+NH4]+

391.10132

188.6

[M+K]+

412.03066

187.5

[M+H-H2O]+

356.06476

174.4

[M+HCOO]-

418.06570

194.2

[M+CH3COO]-

432.08135

204.4

[M+Na-2H]-

394.04217

178.8

[M]+

373.06695

182.3

[M]-

373.06805

182.3

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

9-deazainosine-2',3'-o-ethylidenephosphonate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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