PubChemLite - [2-(aminooxy)ethyl]{[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}methylsulfonium (non-preferred name) (C13H21N6O4S)

Structural Information

Molecular Formula

SMILES

C[S+](CCON)C[C@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O

InChI

InChI=1S/C13H21N6O4S/c1-24(3-2-22-15)4-7-9(20)10(21)13(23-7)19-6-18-8-11(14)16-5-17-12(8)19/h5-7,9-10,13,20-21H,2-4,15H2,1H3,(H2,14,16,17)/q+1/t7-,9+,10+,13+,24?/m0/s1

InChIKey

RMAOLICYOBWFLA-OCVRIJAPSA-N

Compound name

2-aminooxyethyl-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium

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]+	358.14178	175.0
[M+Na]+	380.12372	182.9
[M-H]-	356.12722	176.7
[M+NH4]+	375.16832	184.2
[M+K]+	396.09766	174.3
[M+H-H2O]+	340.13176	170.4
[M+HCOO]-	402.13270	186.2
[M+CH3COO]-	416.14835	204.8
[M+Na-2H]-	378.10917	176.4
[M]+	357.13395	176.5
[M]-	357.13505	176.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

358.14178

175.0

[M+Na]+

380.12372

182.9

[M-H]-

356.12722

176.7

[M+NH4]+

375.16832

184.2

[M+K]+

396.09766

174.3

[M+H-H2O]+

340.13176

170.4

[M+HCOO]-

402.13270

186.2

[M+CH3COO]-

416.14835

204.8

[M+Na-2H]-

378.10917

176.4

[M]+

357.13395

176.5

[M]-

357.13505

176.5

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

[2-(aminooxy)ethyl]{[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}methylsulfonium (non-preferred name)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe