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]+ 384.15090 184.5
[M+Na]+ 406.13284 185.2
[M-H]- 382.13634 180.7
[M+NH4]+ 401.17744 192.4
[M+K]+ 422.10678 180.3
[M+H-H2O]+ 366.14088 177.7
[M+HCOO]- 428.14182 186.2
[M+CH3COO]- 442.15747 210.6
[M+Na-2H]- 404.11829 180.0
[M]+ 383.14307 186.0
[M]- 383.14417 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.