CID 17754707

Capsiconiate

Structural Information

Molecular Formula
C20H28O4
SMILES
CC(C)/C=C/CCCCC(=O)OC/C=C/C1=CC(=C(C=C1)O)OC
InChI
InChI=1S/C20H28O4/c1-16(2)9-6-4-5-7-11-20(22)24-14-8-10-17-12-13-18(21)19(15-17)23-3/h6,8-10,12-13,15-16,21H,4-5,7,11,14H2,1-3H3/b9-6+,10-8+
InChIKey
ZEWSMOFWZCBFSU-OAMUUVBCSA-N
Compound name
[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl] (E)-8-methylnon-6-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

135
Patents

332.19876 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.20604 183.3
[M+Na]+ 355.18798 187.8
[M-H]- 331.19148 184.4
[M+NH4]+ 350.23258 196.7
[M+K]+ 371.16192 183.7
[M+H-H2O]+ 315.19602 176.0
[M+HCOO]- 377.19696 202.2
[M+CH3COO]- 391.21261 209.4
[M+Na-2H]- 353.17343 181.4
[M]+ 332.19821 188.3
[M]- 332.19931 188.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe