CID 131752364

5-hexenyl glucosinolate

Structural Information

Molecular Formula
C13H23NO9S2
SMILES
C=CCCCC/C(=N\OS(=O)(=O)O)/SC1C(C(C(C(O1)CO)O)O)O
InChI
InChI=1S/C13H23NO9S2/c1-2-3-4-5-6-9(14-23-25(19,20)21)24-13-12(18)11(17)10(16)8(7-15)22-13/h2,8,10-13,15-18H,1,3-7H2,(H,19,20,21)/b14-9+
InChIKey
ZCZQFWPILSDOII-NTEUORMPSA-N
Compound name
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-N-sulfooxyhept-6-enimidothioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

401.08142 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.08870 183.4
[M+Na]+ 424.07064 184.7
[M-H]- 400.07414 179.7
[M+NH4]+ 419.11524 189.8
[M+K]+ 440.04458 180.9
[M+H-H2O]+ 384.07868 177.0
[M+HCOO]- 446.07962 185.4
[M+CH3COO]- 460.09527 210.6
[M+Na-2H]- 422.05609 182.4
[M]+ 401.08087 185.7
[M]- 401.08197 185.7
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

No patent data available for this compound.