CID 49859709

8-(methylthio)octyl-desulfoglucosinolate

Structural Information

Molecular Formula
C16H31NO6S2
SMILES
CSCCCCCCCC/C(=N\O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
InChI
InChI=1S/C16H31NO6S2/c1-24-9-7-5-3-2-4-6-8-12(17-22)25-16-15(21)14(20)13(19)11(10-18)23-16/h11,13-16,18-22H,2-10H2,1H3/b17-12+/t11-,13-,14+,15-,16+/m1/s1
InChIKey
JXHZTRXZIXRIDX-STPBKMPXSA-N
Compound name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-N-hydroxy-9-methylsulfanylnonanimidothioate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

397.15927 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.16655 188.4
[M+Na]+ 420.14849 188.7
[M-H]- 396.15199 184.4
[M+NH4]+ 415.19309 195.7
[M+K]+ 436.12243 183.5
[M+H-H2O]+ 380.15653 181.5
[M+HCOO]- 442.15747 189.7
[M+CH3COO]- 456.17312 213.5
[M+Na-2H]- 418.13394 183.5
[M]+ 397.15872 190.2
[M]- 397.15982 190.2
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.