CID 9839519

Capsiate

Structural Information

Molecular Formula
C18H26O4
SMILES
CC(C)/C=C/CCCCC(=O)OCC1=CC(=C(C=C1)O)OC
InChI
InChI=1S/C18H26O4/c1-14(2)8-6-4-5-7-9-18(20)22-13-15-10-11-16(19)17(12-15)21-3/h6,8,10-12,14,19H,4-5,7,9,13H2,1-3H3/b8-6+
InChIKey
ZICNYIDDNJYKCP-SOFGYWHQSA-N
Compound name
(4-hydroxy-3-methoxyphenyl)methyl (E)-8-methylnon-6-enoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

77
References

939
Patents

306.1831 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.19038 175.5
[M+Na]+ 329.17232 180.4
[M-H]- 305.17582 176.9
[M+NH4]+ 324.21692 190.0
[M+K]+ 345.14626 177.5
[M+H-H2O]+ 289.18036 168.5
[M+HCOO]- 351.18130 194.8
[M+CH3COO]- 365.19695 204.9
[M+Na-2H]- 327.15777 174.6
[M]+ 306.18255 180.5
[M]- 306.18365 180.5
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