PubChemLite - Schembl474805 (C13H16N4O6)

Structural Information

Molecular Formula

SMILES

C[C@]1([C@@H]([C@H](O[C@H]1N2C=C(C3=C(N=CN=C32)N)C(=O)O)CO)O)O

InChI

InChI=1S/C13H16N4O6/c1-13(22)8(19)6(3-18)23-12(13)17-2-5(11(20)21)7-9(14)15-4-16-10(7)17/h2,4,6,8,12,18-19,22H,3H2,1H3,(H,20,21)(H2,14,15,16)/t6-,8-,12-,13-/m1/s1

InChIKey

KFTHWKFWOTUZDL-CZTVAOSCSA-N

Compound name

4-amino-7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carboxylic acid

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]+	325.11428	169.5
[M+Na]+	347.09622	179.2
[M-H]-	323.09972	170.6
[M+NH4]+	342.14082	182.1
[M+K]+	363.07016	176.6
[M+H-H2O]+	307.10426	163.7
[M+HCOO]-	369.10520	183.8
[M+CH3COO]-	383.12085	201.8
[M+Na-2H]-	345.08167	169.9
[M]+	324.10645	170.8
[M]-	324.10755	170.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

325.11428

169.5

[M+Na]+

347.09622

179.2

[M-H]-

323.09972

170.6

[M+NH4]+

342.14082

182.1

[M+K]+

363.07016

176.6

[M+H-H2O]+

307.10426

163.7

[M+HCOO]-

369.10520

183.8

[M+CH3COO]-

383.12085

201.8

[M+Na-2H]-

345.08167

169.9

[M]+

324.10645

170.8

[M]-

324.10755

170.8

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

Schembl474805

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe