2-amino-9-[(2r,4s,5r)-2-(hydroxymethyl)-5-methyl-1,3-dioxolan-4-yl]purin-6-ol (C10H13N5O4)

Structural Information

Molecular Formula

SMILES

C[C@@H]1[C@H](O[C@@H](O1)CO)N2C=NC3=C2N=C(NC3=O)N

InChI

InChI=1S/C10H13N5O4/c1-4-9(19-5(2-16)18-4)15-3-12-6-7(15)13-10(11)14-8(6)17/h3-5,9,16H,2H2,1H3,(H3,11,13,14,17)/t4-,5-,9+/m1/s1

InChIKey

HXYUCBUZWHXXGC-OJFKHTATSA-N

Compound name

2-amino-9-[(2R,4S,5R)-2-(hydroxymethyl)-5-methyl-1,3-dioxolan-4-yl]-1H-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]+	268.104016	158.5
[M+Na]+	290.085958	169.7
[M-H]-	266.089464	161.1
[M+NH4]+	285.130563	170.2
[M+K]+	306.059898	167.4
[M+H-H2O]+	250.094000	151.0
[M+HCOO]-	312.094941	175.1
[M+CH3COO]-	326.110591	170.0
[M+Na-2H]-	288.071406	160.6
[M]+	267.09619142	160.3
[M]-	267.09728858	160.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

268.104016

158.5

[M+Na]+

290.085958

169.7

[M-H]-

266.089464

161.1

[M+NH4]+

285.130563

170.2

[M+K]+

306.059898

167.4

[M+H-H2O]+

250.094000

151.0

[M+HCOO]-

312.094941

175.1

[M+CH3COO]-

326.110591

170.0

[M+Na-2H]-

288.071406

160.6

[M]+

267.09619142

160.3

[M]-

267.09728858

160.3

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

2-amino-9-[(2r,4s,5r)-2-(hydroxymethyl)-5-methyl-1,3-dioxolan-4-yl]purin-6-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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