PubChemLite - Nsc407284 (C11H21NO11S3)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)CCC/C(=N\OS(=O)(=O)O)/SC1C(C(C(C(O1)CO)O)O)O

InChI

InChI=1S/C11H21NO11S3/c1-25(17,18)4-2-3-7(12-23-26(19,20)21)24-11-10(16)9(15)8(14)6(5-13)22-11/h6,8-11,13-16H,2-5H2,1H3,(H,19,20,21)/b12-7+

InChIKey

OFKKQTQFWWIRBD-KPKJPENVSA-N

Compound name

[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-4-methylsulfonyl-N-sulfooxybutanimidothioate

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]+	440.03496	186.9
[M+Na]+	462.01690	186.7
[M-H]-	438.02040	181.6
[M+NH4]+	457.06150	190.5
[M+K]+	477.99084	182.1
[M+H-H2O]+	422.02494	180.4
[M+HCOO]-	484.02588	183.0
[M+CH3COO]-	498.04153	214.4
[M+Na-2H]-	460.00235	189.9
[M]+	439.02713	188.7
[M]-	439.02823	188.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.03496

186.9

[M+Na]+

462.01690

186.7

[M-H]-

438.02040

181.6

[M+NH4]+

457.06150

190.5

[M+K]+

477.99084

182.1

[M+H-H2O]+

422.02494

180.4

[M+HCOO]-

484.02588

183.0

[M+CH3COO]-

498.04153

214.4

[M+Na-2H]-

460.00235

189.9

[M]+

439.02713

188.7

[M]-

439.02823

188.7

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

Nsc407284

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe