PubChemLite - Progoitrin (C11H19NO10S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C11H19NO10S2/c1-2-5(14)3-7(12-22-24(18,19)20)23-11-10(17)9(16)8(15)6(4-13)21-11/h2,5-6,8-11,13-17H,1,3-4H2,(H,18,19,20)/b12-7+

InChIKey

MYHSVHWQEVDFQT-KPKJPENVSA-N

Compound name

[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-3-hydroxy-N-sulfooxypent-4-enimidothioate

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]+	390.05232	181.3
[M+Na]+	412.03426	182.2
[M+NH4]+	407.07886	181.4
[M+K]+	428.00820	181.7
[M-H]-	388.03776	175.8
[M+Na-2H]-	410.01971	176.0
[M]+	389.04449	179.7
[M]-	389.04559	179.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

390.05232

181.3

[M+Na]+

412.03426

182.2

[M+NH4]+

407.07886

181.4

[M+K]+

428.00820

181.7

[M-H]-

388.03776

175.8

[M+Na-2H]-

410.01971

176.0

[M]+

389.04449

179.7

[M]-

389.04559

179.7

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

Progoitrin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe