CID 9873754

Dihydrocapsiate

Structural Information

Molecular Formula

C₁₈H₂₈O₄

SMILES

CC(C)CCCCCCC(=O)OCC1=CC(=C(C=C1)O)OC

InChI

InChI=1S/C18H28O4/c1-14(2)8-6-4-5-7-9-18(20)22-13-15-10-11-16(19)17(12-15)21-3/h10-12,14,19H,4-9,13H2,1-3H3

InChIKey

RBCYRZPENADQGZ-UHFFFAOYSA-N

Compound name

(4-hydroxy-3-methoxyphenyl)methyl 8-methylnonanoate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 77
References: 5482
Patents: 308.19876 Da
Monoisotopic Mass: 5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	309.20604	176.8
[M+Na]+	331.18798	181.4
[M-H]-	307.19148	178.2
[M+NH4]+	326.23258	191.2
[M+K]+	347.16192	179.1
[M+H-H2O]+	291.19602	169.7
[M+HCOO]-	353.19696	195.9
[M+CH3COO]-	367.21261	206.3
[M+Na-2H]-	329.17343	175.9
[M]+	308.19821	182.6
[M]-	308.19931	182.6

Literature stripe

literature stripe

Patent stripe

patents stripe