PubChemLite - 4-methoxyglucobrassicin (C17H22N2O10S2)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC2=C1C(=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/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/b19-12+/t11-,14-,15+,16-,17+/m1/s1

InChIKey

IIAGSABLXRZUSE-OXESJPRGSA-N

Compound name

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-2-(4-methoxy-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]+	479.07888	198.1
[M+Na]+	501.06082	201.6
[M-H]-	477.06432	197.5
[M+NH4]+	496.10542	202.5
[M+K]+	517.03476	198.6
[M+H-H2O]+	461.06886	192.8
[M+HCOO]-	523.06980	200.0
[M+CH3COO]-	537.08545	223.0
[M+Na-2H]-	499.04627	199.9
[M]+	478.07105	203.0
[M]-	478.07215	203.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.07888

198.1

[M+Na]+

501.06082

201.6

[M-H]-

477.06432

197.5

[M+NH4]+

496.10542

202.5

[M+K]+

517.03476

198.6

[M+H-H2O]+

461.06886

192.8

[M+HCOO]-

523.06980

200.0

[M+CH3COO]-

537.08545

223.0

[M+Na-2H]-

499.04627

199.9

[M]+

478.07105

203.0

[M]-

478.07215

203.0

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

4-methoxyglucobrassicin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe