CID 131752360

3-methylbutyl glucosinolate

Structural Information

Molecular Formula
C12H23NO9S2
SMILES
CC(C)CC/C(=N\OS(=O)(=O)O)/SC1C(C(C(C(O1)CO)O)O)O
InChI
InChI=1S/C12H23NO9S2/c1-6(2)3-4-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(5-14)21-12/h6-7,9-12,14-17H,3-5H2,1-2H3,(H,18,19,20)/b13-8+
InChIKey
IGFSKYBVOPSATL-MDWZMJQESA-N
Compound name
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-4-methyl-N-sulfooxypentanimidothioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

389.08142 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.088696 179.9
[M+Na]+ 412.070638 181.0
[M-H]- 388.074144 176.4
[M+NH4]+ 407.115243 186.7
[M+K]+ 428.044578 178.7
[M+H-H2O]+ 372.078680 173.7
[M+HCOO]- 434.079621 181.0
[M+CH3COO]- 448.095271 209.4
[M+Na-2H]- 410.056086 178.4
[M]+ 389.08087142 182.0
[M]- 389.08196858 182.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe