PubChemLite - 8-(methylsulfinyl)octyl-glucosinolate (C16H31NO10S3)

Structural Information

Molecular Formula

SMILES

CS(=O)CCCCCCCC/C(=N\OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

InChI

InChI=1S/C16H31NO10S3/c1-29(22)9-7-5-3-2-4-6-8-12(17-27-30(23,24)25)28-16-15(21)14(20)13(19)11(10-18)26-16/h11,13-16,18-21H,2-10H2,1H3,(H,23,24,25)/b17-12+/t11-,13-,14+,15-,16+,29?/m1/s1

InChIKey

GPMDJOOLATZDQL-SGBLMZTFSA-N

Compound name

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-9-methylsulfinyl-N-sulfooxynonanimidothioate

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]+	494.11830	201.3
[M+Na]+	516.10024	198.9
[M-H]-	492.10374	195.2
[M+NH4]+	511.14484	203.1
[M+K]+	532.07418	193.5
[M+H-H2O]+	476.10828	194.1
[M+HCOO]-	538.10922	195.9
[M+CH3COO]-	552.12487	226.7
[M+Na-2H]-	514.08569	200.0
[M]+	493.11047	204.2
[M]-	493.11157	204.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.11830

201.3

[M+Na]+

516.10024

198.9

[M-H]-

492.10374

195.2

[M+NH4]+

511.14484

203.1

[M+K]+

532.07418

193.5

[M+H-H2O]+

476.10828

194.1

[M+HCOO]-

538.10922

195.9

[M+CH3COO]-

552.12487

226.7

[M+Na-2H]-

514.08569

200.0

[M]+

493.11047

204.2

[M]-

493.11157

204.2

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

8-(methylsulfinyl)octyl-glucosinolate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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