PubChemLite - 5-hydroxyglucobrassicin (C16H20N2O10S2)

Structural Information

Molecular Formula

SMILES

C1=CC2=C(C=C1O)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/c19-6-11-13(21)14(22)15(23)16(27-11)29-12(18-28-30(24,25)26)3-7-5-17-10-2-1-8(20)4-9(7)10/h1-2,4-5,11,13-17,19-23H,3,6H2,(H,24,25,26)/b18-12-/t11-,13-,14+,15-,16+/m1/s1

InChIKey

SNGNIBNFTIUEHD-PIAXYHQTSA-N

Compound name

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-(5-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	193.5
[M+Na]+	487.04516	197.0
[M-H]-	463.04866	191.7
[M+NH4]+	482.08976	197.8
[M+K]+	503.01910	193.5
[M+H-H2O]+	447.05320	188.6
[M+HCOO]-	509.05414	194.3
[M+CH3COO]-	523.06979	218.6
[M+Na-2H]-	485.03061	195.5
[M]+	464.05539	196.5
[M]-	464.05649	196.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.06322

193.5

[M+Na]+

487.04516

197.0

[M-H]-

463.04866

191.7

[M+NH4]+

482.08976

197.8

[M+K]+

503.01910

193.5

[M+H-H2O]+

447.05320

188.6

[M+HCOO]-

509.05414

194.3

[M+CH3COO]-

523.06979

218.6

[M+Na-2H]-

485.03061

195.5

[M]+

464.05539

196.5

[M]-

464.05649

196.5

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

5-hydroxyglucobrassicin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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