CID 90657713

7-methylthioheptyl-desulfoglucosinolate

Structural Information

Molecular Formula
C15H29NO6S2
SMILES
CSCCCCCCC/C(=N\O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
InChI
InChI=1S/C15H29NO6S2/c1-23-8-6-4-2-3-5-7-11(16-21)24-15-14(20)13(19)12(18)10(9-17)22-15/h10,12-15,17-21H,2-9H2,1H3/b16-11+/t10-,12-,13+,14-,15+/m1/s1
InChIKey
HRWHFIDSPSFJJQ-MFIRQCQASA-N
Compound name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-N-hydroxy-8-methylsulfanyloctanimidothioate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

383.14362 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.150896 184.5
[M+Na]+ 406.132838 185.2
[M-H]- 382.136344 180.7
[M+NH4]+ 401.177443 192.4
[M+K]+ 422.106778 180.3
[M+H-H2O]+ 366.140880 177.7
[M+HCOO]- 428.141821 186.2
[M+CH3COO]- 442.157471 210.6
[M+Na-2H]- 404.118286 180.0
[M]+ 383.14307142 186.0
[M]- 383.14416858 186.0
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.