CID 131752361

2-hydroxypentyl glucosinolate

Structural Information

Molecular Formula
C12H23NO10S2
SMILES
CCCC(C/C(=N\OS(=O)(=O)O)/SC1C(C(C(C(O1)CO)O)O)O)O
InChI
InChI=1S/C12H23NO10S2/c1-2-3-6(15)4-8(13-23-25(19,20)21)24-12-11(18)10(17)9(16)7(5-14)22-12/h6-7,9-12,14-18H,2-5H2,1H3,(H,19,20,21)/b13-8+
InChIKey
XTEJYKQXWYEDHX-MDWZMJQESA-N
Compound name
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-3-hydroxy-N-sulfooxyhexanimidothioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

405.07632 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.08360 181.4
[M+Na]+ 428.06554 181.5
[M-H]- 404.06904 176.3
[M+NH4]+ 423.11014 186.6
[M+K]+ 444.03948 179.1
[M+H-H2O]+ 388.07358 175.1
[M+HCOO]- 450.07452 181.1
[M+CH3COO]- 464.09017 210.0
[M+Na-2H]- 426.05099 180.1
[M]+ 405.07577 183.1
[M]- 405.07687 183.1
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