CID 46173534

4-sinapoyloxybutylglucosinolate

Structural Information

Molecular Formula
C22H31NO14S2
SMILES
COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OCCCC/C(=N\OS(=O)(=O)O)/S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI
InChI=1S/C22H31NO14S2/c1-33-13-9-12(10-14(34-2)18(13)26)6-7-17(25)35-8-4-3-5-16(23-37-39(30,31)32)38-22-21(29)20(28)19(27)15(11-24)36-22/h6-7,9-10,15,19-22,24,26-29H,3-5,8,11H2,1-2H3,(H,30,31,32)/b7-6+,23-16+/t15-,19-,20+,21-,22+/m1/s1
InChIKey
QLYVNSUTQJZDJB-YRFKUPOZSA-N
Compound name
[(5E)-5-sulfooxyimino-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpentyl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

597.1186 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 598.12588 227.3
[M+Na]+ 620.10782 227.9
[M+NH4]+ 615.15242 241.4
[M+K]+ 636.08176 227.6
[M-H]- 596.11132 222.5
[M+Na-2H]- 618.09327 222.5
[M]+ 597.11805 225.8
[M]- 597.11915 225.8
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.