PubChemLite - Glucobrassicin (C16H20N2O9S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=CN2)C/C(=N\OS(=O)(=O)O)/SC3C(C(C(C(O3)CO)O)O)O

InChI

InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+

InChIKey

DNDNWOWHUWNBCK-LDADJPATSA-N

Compound name

[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-2-(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]+	449.06832	195.0
[M+Na]+	471.05026	199.8
[M+NH4]+	466.09486	196.9
[M+K]+	487.02420	198.4
[M-H]-	447.05376	193.4
[M+Na-2H]-	469.03571	193.6
[M]+	448.06049	195.4
[M]-	448.06159	195.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.06832

195.0

[M+Na]+

471.05026

199.8

[M+NH4]+

466.09486

196.9

[M+K]+

487.02420

198.4

[M-H]-

447.05376

193.4

[M+Na-2H]-

469.03571

193.6

[M]+

448.06049

195.4

[M]-

448.06159

195.4

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

Glucobrassicin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe