PubChemLite - 8-(methylthio)octyl-glucosinolate (C16H31NO9S3)

Structural Information

Molecular Formula

SMILES

CSCCCCCCCC/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/C16H31NO9S3/c1-27-9-7-5-3-2-4-6-8-12(17-26-29(22,23)24)28-16-15(21)14(20)13(19)11(10-18)25-16/h11,13-16,18-21H,2-10H2,1H3,(H,22,23,24)/b17-12+/t11-,13-,14+,15-,16+/m1/s1

InChIKey

CWOJBEDMJKZKAB-STPBKMPXSA-N

Compound name

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-9-methylsulfanyl-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]+	478.12338	199.1
[M+Na]+	500.10532	197.4
[M-H]-	476.10882	193.2
[M+NH4]+	495.14992	202.0
[M+K]+	516.07926	191.3
[M+H-H2O]+	460.11336	191.9
[M+HCOO]-	522.11430	194.4
[M+CH3COO]-	536.12995	224.0
[M+Na-2H]-	498.09077	197.9
[M]+	477.11555	201.9
[M]-	477.11665	201.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.12338

199.1

[M+Na]+

500.10532

197.4

[M-H]-

476.10882

193.2

[M+NH4]+

495.14992

202.0

[M+K]+

516.07926

191.3

[M+H-H2O]+

460.11336

191.9

[M+HCOO]-

522.11430

194.4

[M+CH3COO]-

536.12995

224.0

[M+Na-2H]-

498.09077

197.9

[M]+

477.11555

201.9

[M]-

477.11665

201.9

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

8-(methylthio)octyl-glucosinolate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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