CID 90658723

2-sinapoyloxy-3-butenylglucosinolate

Structural Information

Molecular Formula
C22H29NO14S2
SMILES
COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC(C/C(=N\OS(=O)(=O)O)/S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C=C
InChI
InChI=1S/C22H29NO14S2/c1-4-12(35-17(25)6-5-11-7-13(33-2)18(26)14(8-11)34-3)9-16(23-37-39(30,31)32)38-22-21(29)20(28)19(27)15(10-24)36-22/h4-8,12,15,19-22,24,26-29H,1,9-10H2,2-3H3,(H,30,31,32)/b6-5+,23-16+/t12?,15-,19-,20+,21-,22+/m1/s1
InChIKey
WJTPNROZULSXGJ-NILQQRRASA-N
Compound name
[(5E)-5-sulfooxyimino-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpent-1-en-3-yl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

595.10297 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 596.11025 220.9
[M+Na]+ 618.09219 218.2
[M-H]- 594.09569 218.2
[M+NH4]+ 613.13679 217.7
[M+K]+ 634.06613 217.6
[M+H-H2O]+ 578.10023 212.7
[M+HCOO]- 640.10117 219.2
[M+CH3COO]- 654.11682 247.5
[M+Na-2H]- 616.07764 244.1
[M]+ 595.10242 227.6
[M]- 595.10352 227.6
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.