PubChemLite - 4-pentenylglucosinolate (C12H21NO9S2)

Structural Information

Molecular Formula

SMILES

C=CCCC/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/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1

InChIKey

XMJFVIGTHMOGNZ-KALKGZTMSA-N

Compound name

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

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]+	388.07305	179.5
[M+Na]+	410.05499	181.2
[M-H]-	386.05849	176.0
[M+NH4]+	405.09959	186.4
[M+K]+	426.02893	177.6
[M+H-H2O]+	370.06303	173.2
[M+HCOO]-	432.06397	181.8
[M+CH3COO]-	446.07962	207.7
[M+Na-2H]-	408.04044	178.8
[M]+	387.06522	181.5
[M]-	387.06632	181.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

388.07305

179.5

[M+Na]+

410.05499

181.2

[M-H]-

386.05849

176.0

[M+NH4]+

405.09959

186.4

[M+K]+

426.02893

177.6

[M+H-H2O]+

370.06303

173.2

[M+HCOO]-

432.06397

181.8

[M+CH3COO]-

446.07962

207.7

[M+Na-2H]-

408.04044

178.8

[M]+

387.06522

181.5

[M]-

387.06632

181.5

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

4-pentenylglucosinolate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe