PubChemLite - 7-(methylthio)heptyl-glucosinolate (C15H29NO9S3)

Structural Information

Molecular Formula

SMILES

CSCCCCCCC/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/C15H29NO9S3/c1-26-8-6-4-2-3-5-7-11(16-25-28(21,22)23)27-15-14(20)13(19)12(18)10(9-17)24-15/h10,12-15,17-20H,2-9H2,1H3,(H,21,22,23)/b16-11+/t10-,12-,13+,14-,15+/m1/s1

InChIKey

SJHVRBSHKTUXLG-MFIRQCQASA-N

Compound name

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-8-methylsulfanyl-N-sulfooxyoctanimidothioate

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]+	464.10771	195.6
[M+Na]+	486.08965	194.3
[M-H]-	462.09315	189.9
[M+NH4]+	481.13425	199.0
[M+K]+	502.06359	188.3
[M+H-H2O]+	446.09769	188.5
[M+HCOO]-	508.09863	191.2
[M+CH3COO]-	522.11428	221.3
[M+Na-2H]-	484.07510	194.7
[M]+	463.09988	198.0
[M]-	463.10098	198.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.10771

195.6

[M+Na]+

486.08965

194.3

[M-H]-

462.09315

189.9

[M+NH4]+

481.13425

199.0

[M+K]+

502.06359

188.3

[M+H-H2O]+

446.09769

188.5

[M+HCOO]-

508.09863

191.2

[M+CH3COO]-

522.11428

221.3

[M+Na-2H]-

484.07510

194.7

[M]+

463.09988

198.0

[M]-

463.10098

198.0

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

7-(methylthio)heptyl-glucosinolate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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