PubChemLite - Schembl22577583 (C16H25N5O7)

Structural Information

Molecular Formula

SMILES

CCOC(CN1C(=O)C2=C(N=C1N)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)OCC

InChI

InChI=1S/C16H25N5O7/c1-3-26-9(27-4-2)5-20-14(25)10-13(19-16(20)17)21(7-18-10)15-12(24)11(23)8(6-22)28-15/h7-9,11-12,15,22-24H,3-6H2,1-2H3,(H2,17,19)/t8-,11-,12-,15-/m1/s1

InChIKey

XLEZLAALCQQYHC-PMXXHBEXSA-N

Compound name

2-amino-1-(2,2-diethoxyethyl)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-one

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]+	400.18266	190.5
[M+Na]+	422.16460	198.4
[M-H]-	398.16810	191.2
[M+NH4]+	417.20920	197.4
[M+K]+	438.13854	196.5
[M+H-H2O]+	382.17264	182.5
[M+HCOO]-	444.17358	203.9
[M+CH3COO]-	458.18923	219.7
[M+Na-2H]-	420.15005	187.6
[M]+	399.17483	196.1
[M]-	399.17593	196.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

400.18266

190.5

[M+Na]+

422.16460

198.4

[M-H]-

398.16810

191.2

[M+NH4]+

417.20920

197.4

[M+K]+

438.13854

196.5

[M+H-H2O]+

382.17264

182.5

[M+HCOO]-

444.17358

203.9

[M+CH3COO]-

458.18923

219.7

[M+Na-2H]-

420.15005

187.6

[M]+

399.17483

196.1

[M]-

399.17593

196.1

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

Schembl22577583

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe