PubChemLite - Glucoiberin (C11H21NO10S3)

Structural Information

Molecular Formula

SMILES

CS(=O)CCC/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/C11H21NO10S3/c1-24(17)4-2-3-7(12-22-25(18,19)20)23-11-10(16)9(15)8(14)6(5-13)21-11/h6,8-11,13-16H,2-5H2,1H3,(H,18,19,20)/b12-7+/t6-,8-,9+,10-,11+,24?/m1/s1

InChIKey

PHYYADMVYQURSX-WWFIZPDBSA-N

Compound name

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-4-methylsulfinyl-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]+	424.04003	183.3
[M+Na]+	446.02197	183.0
[M-H]-	422.02547	178.2
[M+NH4]+	441.06657	187.8
[M+K]+	461.99591	178.4
[M+H-H2O]+	406.03001	176.7
[M+HCOO]-	468.03095	179.2
[M+CH3COO]-	482.04660	213.1
[M+Na-2H]-	444.00742	183.4
[M]+	423.03220	184.5
[M]-	423.03330	184.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

424.04003

183.3

[M+Na]+

446.02197

183.0

[M-H]-

422.02547

178.2

[M+NH4]+

441.06657

187.8

[M+K]+

461.99591

178.4

[M+H-H2O]+

406.03001

176.7

[M+HCOO]-

468.03095

179.2

[M+CH3COO]-

482.04660

213.1

[M+Na-2H]-

444.00742

183.4

[M]+

423.03220

184.5

[M]-

423.03330

184.5

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

Glucoiberin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe