CID 157009784

5-oxoheptyl glucosinolate

Structural Information

Molecular Formula
C14H27NO10S2
SMILES
CCC(=O)CCCC/C(=N/OS(O)(O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
InChI
InChI=1S/C14H27NO10S2/c1-2-8(17)5-3-4-6-10(15-25-27(21,22)23)26-14-13(20)12(19)11(18)9(7-16)24-14/h9,11-14,16,18-23H,2-7H2,1H3/b15-10-/t9-,11-,12+,13-,14+/m1/s1
InChIKey
YXZMCNLNZVNZRV-RFEZBLSLSA-N
Compound name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-6-oxo-N-(trihydroxy-lambda4-sulfanyl)oxyoctanimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

433.10764 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.11492 188.7
[M+Na]+ 456.09686 187.1
[M-H]- 432.10036 181.7
[M+NH4]+ 451.14146 192.1
[M+K]+ 472.07080 184.4
[M+H-H2O]+ 416.10490 182.1
[M+HCOO]- 478.10584 186.2
[M+CH3COO]- 492.12149 214.5
[M+Na-2H]- 454.08231 186.5
[M]+ 433.10709 190.0
[M]- 433.10819 190.0
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.