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]+ 598.125876 221.6
[M+Na]+ 620.107818 219.0
[M-H]- 596.111324 219.0
[M+NH4]+ 615.152423 218.6
[M+K]+ 636.081758 218.2
[M+H-H2O]+ 580.115860 213.1
[M+HCOO]- 642.116801 220.8
[M+CH3COO]- 656.132451 246.9
[M+Na-2H]- 618.093266 220.6
[M]+ 597.11805142 229.5
[M]- 597.11914858 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.