2-methylpropyl glucosinolate (C11H21NO9S2)

Structural Information

Molecular Formula

SMILES

CC(C)CC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

InChI

InChI=1S/C11H21NO9S2/c1-5(2)3-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(4-13)20-11/h5-6,8-11,13-16H,3-4H2,1-2H3,(H,17,18,19)/t6-,8-,9+,10-,11+/m1/s1

InChIKey

SKLKAEFXBVWMJP-ZHVGPZTNSA-N

Compound name

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-methyl-N-sulfooxybutanimidothioate

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]+	376.073046	175.9
[M+Na]+	398.054988	177.5
[M-H]-	374.058494	172.6
[M+NH4]+	393.099593	183.3
[M+K]+	414.028928	175.3
[M+H-H2O]+	358.063030	169.9
[M+HCOO]-	420.063971	177.3
[M+CH3COO]-	434.079621	206.5
[M+Na-2H]-	396.040436	174.7
[M]+	375.06522142	177.7
[M]-	375.06631858	177.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

376.073046

175.9

[M+Na]+

398.054988

177.5

[M-H]-

374.058494

172.6

[M+NH4]+

393.099593

183.3

[M+K]+

414.028928

175.3

[M+H-H2O]+

358.063030

169.9

[M+HCOO]-

420.063971

177.3

[M+CH3COO]-

434.079621

206.5

[M+Na-2H]-

396.040436

174.7

[M]+

375.06522142

177.7

[M]-

375.06631858

177.7

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

2-methylpropyl glucosinolate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe