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 221.6
[M+Na]+ 620.10782 219.0
[M-H]- 596.11132 219.0
[M+NH4]+ 615.15242 218.6
[M+K]+ 636.08176 218.2
[M+H-H2O]+ 580.11586 213.1
[M+HCOO]- 642.11680 220.8
[M+CH3COO]- 656.13245 246.9
[M+Na-2H]- 618.09327 220.6
[M]+ 597.11805 229.5
[M]- 597.11915 229.5
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.