Glucobrassicin (C16H20N2O9S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=CN2)CC(=NOS(=O)(=O)O)S[C@H]3[C@@H]([C@H]([C@@H]([C@H](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)/t11-,13-,14+,15-,16+/m1/s1

InChIKey

DNDNWOWHUWNBCK-JZYAIQKZSA-N

Compound name

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 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]+	449.068316	191.7
[M+Na]+	471.050258	195.8
[M-H]-	447.053764	191.2
[M+NH4]+	466.094863	197.4
[M+K]+	487.024198	191.9
[M+H-H2O]+	431.058300	186.7
[M+HCOO]-	493.059241	194.0
[M+CH3COO]-	507.074891	216.2
[M+Na-2H]-	469.035706	193.9
[M]+	448.06049142	194.7
[M]-	448.06158858	194.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.068316

191.7

[M+Na]+

471.050258

195.8

[M-H]-

447.053764

191.2

[M+NH4]+

466.094863

197.4

[M+K]+

487.024198

191.9

[M+H-H2O]+

431.058300

186.7

[M+HCOO]-

493.059241

194.0

[M+CH3COO]-

507.074891

216.2

[M+Na-2H]-

469.035706

193.9

[M]+

448.06049142

194.7

[M]-

448.06158858

194.7

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