CID 90659312

3-methylthiopropyl-desulfoglucosinolate

Structural Information

Molecular Formula
C11H21NO6S2
SMILES
CSCCC/C(=N\O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
InChI
InChI=1S/C11H21NO6S2/c1-19-4-2-3-7(12-17)20-11-10(16)9(15)8(14)6(5-13)18-11/h6,8-11,13-17H,2-5H2,1H3/b12-7+/t6-,8-,9+,10-,11+/m1/s1
InChIKey
OYTRJEKRRFSKHF-BZVDQRPCSA-N
Compound name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-N-hydroxy-4-methylsulfanylbutanimidothioate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

327.08102 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.08830 168.8
[M+Na]+ 350.07024 171.3
[M-H]- 326.07374 165.8
[M+NH4]+ 345.11484 178.9
[M+K]+ 366.04418 167.1
[M+H-H2O]+ 310.07828 162.7
[M+HCOO]- 372.07922 171.7
[M+CH3COO]- 386.09487 199.0
[M+Na-2H]- 348.05569 165.8
[M]+ 327.08047 168.9
[M]- 327.08157 168.9
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.