PubChemLite - 112921-04-7 (C13H19N7O7S)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O)N

InChI

InChI=1S/C13H19N7O7S/c1-5(14)12(23)19-28(24,25)26-2-6-8(21)9(22)13(27-6)20-4-18-7-10(15)16-3-17-11(7)20/h3-6,8-9,13,21-22H,2,14H2,1H3,(H,19,23)(H2,15,16,17)/t5-,6+,8+,9+,13+/m0/s1

InChIKey

CWWYMWDIYBJVLP-YTMOPEAISA-N

Compound name

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S)-2-aminopropanoyl]sulfamate

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]+	418.11394	188.1
[M+Na]+	440.09588	194.6
[M-H]-	416.09938	190.0
[M+NH4]+	435.14048	194.1
[M+K]+	456.06982	193.6
[M+H-H2O]+	400.10392	181.6
[M+HCOO]-	462.10486	198.8
[M+CH3COO]-	476.12051	224.3
[M+Na-2H]-	438.08133	188.9
[M]+	417.10611	191.3
[M]-	417.10721	191.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

418.11394

188.1

[M+Na]+

440.09588

194.6

[M-H]-

416.09938

190.0

[M+NH4]+

435.14048

194.1

[M+K]+

456.06982

193.6

[M+H-H2O]+

400.10392

181.6

[M+HCOO]-

462.10486

198.8

[M+CH3COO]-

476.12051

224.3

[M+Na-2H]-

438.08133

188.9

[M]+

417.10611

191.3

[M]-

417.10721

191.3

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

112921-04-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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