PubChemLite - 3-((3-(6-aminopurin-9-yl)(2-oxolenyl))methoxy)-7-methoxy-4-oxa-3-phosphaisochroman-3-one (C18H18N5O6P)

Structural Information

Molecular Formula

SMILES

COC1=CC2=C(C=C1)OP(=O)(OC2)OC[C@@H]3C=C[C@@H](O3)N4C=NC5=C(N=CN=C54)N

InChI

InChI=1S/C18H18N5O6P/c1-25-12-2-4-14-11(6-12)7-26-30(24,29-14)27-8-13-3-5-15(28-13)23-10-22-16-17(19)20-9-21-18(16)23/h2-6,9-10,13,15H,7-8H2,1H3,(H2,19,20,21)/t13-,15+,30?/m0/s1

InChIKey

HXQYDBZWQGKLTA-JSAANWGUSA-N

Compound name

9-[(2R,5S)-5-[(6-methoxy-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]-2,5-dihydrofuran-2-yl]purin-6-amine

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]+	432.10674	194.8
[M+Na]+	454.08868	203.6
[M-H]-	430.09218	202.6
[M+NH4]+	449.13328	201.6
[M+K]+	470.06262	204.0
[M+H-H2O]+	414.09672	182.2
[M+HCOO]-	476.09766	214.7
[M+CH3COO]-	490.11331	204.1
[M+Na-2H]-	452.07413	194.3
[M]+	431.09891	200.6
[M]-	431.10001	200.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

432.10674

194.8

[M+Na]+

454.08868

203.6

[M-H]-

430.09218

202.6

[M+NH4]+

449.13328

201.6

[M+K]+

470.06262

204.0

[M+H-H2O]+

414.09672

182.2

[M+HCOO]-

476.09766

214.7

[M+CH3COO]-

490.11331

204.1

[M+Na-2H]-

452.07413

194.3

[M]+

431.09891

200.6

[M]-

431.10001

200.6

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

3-((3-(6-aminopurin-9-yl)(2-oxolenyl))methoxy)-7-methoxy-4-oxa-3-phosphaisochroman-3-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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