PubChemLite - Adamantanyloxy{[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy}phosphino-1-one (C20H27N5O4P)

Structural Information

Molecular Formula

SMILES

C1C[C@@H](O[C@@H]1CO[P+](=O)OC23CC4CC(C2)CC(C4)C3)N5C=NC6=C(N=CN=C65)N

InChI

InChI=1S/C20H27N5O4P/c21-18-17-19(23-10-22-18)25(11-24-17)16-2-1-15(28-16)9-27-30(26)29-20-6-12-3-13(7-20)5-14(4-12)8-20/h10-16H,1-9H2,(H2,21,22,23)/q+1/t12?,13?,14?,15-,16+,20?/m0/s1

InChIKey

MDKBCLLJTGDPQM-SYIJETQGSA-N

Compound name

1-adamantyloxy-[[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy]-oxophosphanium

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]+	433.18733	177.5
[M+Na]+	455.16927	176.9
[M-H]-	431.17277	174.2
[M+NH4]+	450.21387	190.1
[M+K]+	471.14321	170.8
[M+H-H2O]+	415.17731	166.4
[M+HCOO]-	477.17825	183.2
[M+CH3COO]-	491.19390	182.0
[M+Na-2H]-	453.15472	181.7
[M]+	432.17950	178.5
[M]-	432.18060	178.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.18733

177.5

[M+Na]+

455.16927

176.9

[M-H]-

431.17277

174.2

[M+NH4]+

450.21387

190.1

[M+K]+

471.14321

170.8

[M+H-H2O]+

415.17731

166.4

[M+HCOO]-

477.17825

183.2

[M+CH3COO]-

491.19390

182.0

[M+Na-2H]-

453.15472

181.7

[M]+

432.17950

178.5

[M]-

432.18060

178.5

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

Adamantanyloxy{[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy}phosphino-1-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe