CID 90657803

3-sinapoyloxypropylglucosinolate

Structural Information

Molecular Formula
C21H29NO14S2
SMILES
COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OCCC/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/C21H29NO14S2/c1-32-12-8-11(9-13(33-2)17(12)25)5-6-16(24)34-7-3-4-15(22-36-38(29,30)31)37-21-20(28)19(27)18(26)14(10-23)35-21/h5-6,8-9,14,18-21,23,25-28H,3-4,7,10H2,1-2H3,(H,29,30,31)/b6-5+,22-15+/t14-,18-,19+,20-,21+/m1/s1
InChIKey
ZXNGTIMPVQJBQY-GQCUBUKLSA-N
Compound name
[(4E)-4-sulfooxyimino-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbutyl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

583.10297 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 584.11025 223.7
[M+Na]+ 606.09219 224.4
[M+NH4]+ 601.13679 238.2
[M+K]+ 622.06613 224.3
[M-H]- 582.09569 218.9
[M+Na-2H]- 604.07764 219.0
[M]+ 583.10242 222.2
[M]- 583.10352 222.2
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.