PubChemLite - 1,4-dimethoxyglucobrassicin (C18H24N2O11S2)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC2=C1C(=CN2OC)C/C(=N\OS(=O)(=O)O)/SC3C(C(C(C(O3)CO)O)O)O

InChI

InChI=1S/C18H24N2O11S2/c1-28-11-5-3-4-10-14(11)9(7-20(10)29-2)6-13(19-31-33(25,26)27)32-18-17(24)16(23)15(22)12(8-21)30-18/h3-5,7,12,15-18,21-24H,6,8H2,1-2H3,(H,25,26,27)/b19-13+

InChIKey

OTCXWQPXFQXGTP-CPNJWEJPSA-N

Compound name

[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-2-(1,4-dimethoxyindol-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]+	509.08943	204.9
[M+Na]+	531.07137	208.5
[M-H]-	507.07487	205.7
[M+NH4]+	526.11597	208.8
[M+K]+	547.04531	207.0
[M+H-H2O]+	491.07941	199.2
[M+HCOO]-	553.08035	208.0
[M+CH3COO]-	567.09600	231.5
[M+Na-2H]-	529.05682	206.7
[M]+	508.08160	213.5
[M]-	508.08270	213.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.08943

204.9

[M+Na]+

531.07137

208.5

[M-H]-

507.07487

205.7

[M+NH4]+

526.11597

208.8

[M+K]+

547.04531

207.0

[M+H-H2O]+

491.07941

199.2

[M+HCOO]-

553.08035

208.0

[M+CH3COO]-

567.09600

231.5

[M+Na-2H]-

529.05682

206.7

[M]+

508.08160

213.5

[M]-

508.08270

213.5

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

1,4-dimethoxyglucobrassicin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe