PubChemLite - 863238-55-5 (C17H18N6O8S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)C(=O)NS(=O)(=O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O)O

InChI

InChI=1S/C17H18N6O8S/c18-14-11-15(20-6-19-14)23(7-21-11)17-13(26)12(25)10(31-17)5-30-32(28,29)22-16(27)8-3-1-2-4-9(8)24/h1-4,6-7,10,12-13,17,24-26H,5H2,(H,22,27)(H2,18,19,20)/t10-,12-,13-,17-/m1/s1

InChIKey

SABYITLYKSVAAD-CNEMSGBDSA-N

Compound name

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)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]+	467.09795	198.6
[M+Na]+	489.07989	205.8
[M-H]-	465.08339	203.2
[M+NH4]+	484.12449	202.3
[M+K]+	505.05383	203.6
[M+H-H2O]+	449.08793	191.9
[M+HCOO]-	511.08887	208.7
[M+CH3COO]-	525.10452	228.2
[M+Na-2H]-	487.06534	200.2
[M]+	466.09012	203.1
[M]-	466.09122	203.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.09795

198.6

[M+Na]+

489.07989

205.8

[M-H]-

465.08339

203.2

[M+NH4]+

484.12449

202.3

[M+K]+

505.05383

203.6

[M+H-H2O]+

449.08793

191.9

[M+HCOO]-

511.08887

208.7

[M+CH3COO]-

525.10452

228.2

[M+Na-2H]-

487.06534

200.2

[M]+

466.09012

203.1

[M]-

466.09122

203.1

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

863238-55-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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