CID 131751970

3-methylpentyl glucosinolate

Structural Information

Molecular Formula
C13H25NO9S2
SMILES
CCC(C)CC/C(=N\OS(=O)(=O)O)/SC1C(C(C(C(O1)CO)O)O)O
InChI
InChI=1S/C13H25NO9S2/c1-3-7(2)4-5-9(14-23-25(19,20)21)24-13-12(18)11(17)10(16)8(6-15)22-13/h7-8,10-13,15-18H,3-6H2,1-2H3,(H,19,20,21)/b14-9+
InChIKey
ISQHSPNQOCVWOY-NTEUORMPSA-N
Compound name
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-4-methyl-N-sulfooxyhexanimidothioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

403.09708 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.10436 183.9
[M+Na]+ 426.08630 184.5
[M-H]- 402.08980 180.2
[M+NH4]+ 421.13090 190.1
[M+K]+ 442.06024 182.0
[M+H-H2O]+ 386.09434 177.5
[M+HCOO]- 448.09528 184.6
[M+CH3COO]- 462.11093 212.2
[M+Na-2H]- 424.07175 182.0
[M]+ 403.09653 186.3
[M]- 403.09763 186.3
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