CID 131752372

2-hydroxypropyl glucosinolate

Structural Information

Molecular Formula
C10H19NO10S2
SMILES
CC(C/C(=N\OS(=O)(=O)O)/SC1C(C(C(C(O1)CO)O)O)O)O
InChI
InChI=1S/C10H19NO10S2/c1-4(13)2-6(11-21-23(17,18)19)22-10-9(16)8(15)7(14)5(3-12)20-10/h4-5,7-10,12-16H,2-3H2,1H3,(H,17,18,19)/b11-6+
InChIKey
GUFJTWBPQBCRFN-IZZDOVSWSA-N
Compound name
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-3-hydroxy-N-sulfooxybutanimidothioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

377.04504 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.05232 173.5
[M+Na]+ 400.03426 174.5
[M-H]- 376.03776 168.8
[M+NH4]+ 395.07886 179.9
[M+K]+ 416.00820 172.5
[M+H-H2O]+ 360.04230 167.5
[M+HCOO]- 422.04324 173.9
[M+CH3COO]- 436.05889 204.3
[M+Na-2H]- 398.01971 172.9
[M]+ 377.04449 174.6
[M]- 377.04559 174.6
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