PubChemLite - 9h-purine, 6-[hydroxy(methoxycarbonyl)amino]-9-(2-c-methyl-.beta.-d-ribofuranosyl)- (C13H17N5O7)

Structural Information

Molecular Formula

SMILES

C[C@]1([C@@H]([C@H](O[C@H]1N2C=NC3=C2N=CN=C3N(C(=O)OC)O)CO)O)O

InChI

InChI=1S/C13H17N5O7/c1-13(22)8(20)6(3-19)25-11(13)17-5-16-7-9(17)14-4-15-10(7)18(23)12(21)24-2/h4-6,8,11,19-20,22-23H,3H2,1-2H3/t6-,8-,11-,13-/m1/s1

InChIKey

CWXQZXSEGWFSKP-VHQAPHLWSA-N

Compound name

methyl N-[9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]-N-hydroxycarbamate

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]+	356.12008	173.9
[M+Na]+	378.10202	182.6
[M-H]-	354.10552	175.5
[M+NH4]+	373.14662	184.5
[M+K]+	394.07596	182.4
[M+H-H2O]+	338.11006	167.1
[M+HCOO]-	400.11100	188.3
[M+CH3COO]-	414.12665	207.8
[M+Na-2H]-	376.08747	175.6
[M]+	355.11225	178.6
[M]-	355.11335	178.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

356.12008

173.9

[M+Na]+

378.10202

182.6

[M-H]-

354.10552

175.5

[M+NH4]+

373.14662

184.5

[M+K]+

394.07596

182.4

[M+H-H2O]+

338.11006

167.1

[M+HCOO]-

400.11100

188.3

[M+CH3COO]-

414.12665

207.8

[M+Na-2H]-

376.08747

175.6

[M]+

355.11225

178.6

[M]-

355.11335

178.6

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

9h-purine, 6-[hydroxy(methoxycarbonyl)amino]-9-(2-c-methyl-.beta.-d-ribofuranosyl)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe