PubChemLite - Schembl362015 (C12H23NO10S3)

Structural Information

Molecular Formula

SMILES

CS(=O)CCCC/C(=N/OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

InChI

InChI=1S/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/b13-8-/t7-,9-,10+,11-,12+,25?/m1/s1

InChIKey

GMMLNKINDDUDCF-BYNGITTOSA-N

Compound name

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-5-methylsulfinyl-N-sulfooxypentanimidothioate

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]+	438.05568	186.9
[M+Na]+	460.03762	186.2
[M-H]-	436.04112	181.6
[M+NH4]+	455.08222	190.9
[M+K]+	476.01156	181.4
[M+H-H2O]+	420.04566	180.2
[M+HCOO]-	482.04660	182.6
[M+CH3COO]-	496.06225	215.8
[M+Na-2H]-	458.02307	186.7
[M]+	437.04785	188.5
[M]-	437.04895	188.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.05568

186.9

[M+Na]+

460.03762

186.2

[M-H]-

436.04112

181.6

[M+NH4]+

455.08222

190.9

[M+K]+

476.01156

181.4

[M+H-H2O]+

420.04566

180.2

[M+HCOO]-

482.04660

182.6

[M+CH3COO]-

496.06225

215.8

[M+Na-2H]-

458.02307

186.7

[M]+

437.04785

188.5

[M]-

437.04895

188.5

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

Schembl362015

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe