PubChemLite - 4-hydroxyglucobrassicin (C16H20N2O10S2)

Structural Information

Molecular Formula

SMILES

C1=CC2=C(C(=C1)O)C(=CN2)C/C(=N\OS(=O)(=O)O)/S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

InChI

InChI=1S/C16H20N2O10S2/c19-6-10-13(21)14(22)15(23)16(27-10)29-11(18-28-30(24,25)26)4-7-5-17-8-2-1-3-9(20)12(7)8/h1-3,5,10,13-17,19-23H,4,6H2,(H,24,25,26)/b18-11+/t10-,13-,14+,15-,16+/m1/s1

InChIKey

CSMYCLLHRFFFLG-ABVFHMHLSA-N

Compound name

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-2-(4-hydroxy-1H-indol-3-yl)-N-sulfooxyethanimidothioate

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]+	465.06322	198.1
[M+Na]+	487.04516	202.2
[M+NH4]+	482.08976	199.1
[M+K]+	503.01910	201.8
[M-H]-	463.04866	195.6
[M+Na-2H]-	485.03061	195.6
[M]+	464.05539	198.1
[M]-	464.05649	198.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.06322

198.1

[M+Na]+

487.04516

202.2

[M+NH4]+

482.08976

199.1

[M+K]+

503.01910

201.8

[M-H]-

463.04866

195.6

[M+Na-2H]-

485.03061

195.6

[M]+

464.05539

198.1

[M]-

464.05649

198.1

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

4-hydroxyglucobrassicin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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