Glucobrassicanapin (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-AHMUMSBHSA-N

Compound name

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-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]+	388.073046	179.5
[M+Na]+	410.054988	181.2
[M-H]-	386.058494	176.0
[M+NH4]+	405.099593	186.4
[M+K]+	426.028928	177.6
[M+H-H2O]+	370.063030	173.2
[M+HCOO]-	432.063971	181.8
[M+CH3COO]-	446.079621	207.7
[M+Na-2H]-	408.040436	178.8
[M]+	387.06522142	181.5
[M]-	387.06631858	181.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

388.073046

179.5

[M+Na]+

410.054988

181.2

[M-H]-

386.058494

176.0

[M+NH4]+

405.099593

186.4

[M+K]+

426.028928

177.6

[M+H-H2O]+

370.063030

173.2

[M+HCOO]-

432.063971

181.8

[M+CH3COO]-

446.079621

207.7

[M+Na-2H]-

408.040436

178.8

[M]+

387.06522142

181.5

[M]-

387.06631858

181.5

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

Glucobrassicanapin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe