CID 9817607

Nordihydrocapsiate

Structural Information

Molecular Formula

C₁₇H₂₆O₄

SMILES

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

InChI

InChI=1S/C17H26O4/c1-13(2)7-5-4-6-8-17(19)21-12-14-9-10-15(18)16(11-14)20-3/h9-11,13,18H,4-8,12H2,1-3H3

InChIKey

BXBVPYSHEOQGHP-UHFFFAOYSA-N

Compound name

(4-hydroxy-3-methoxyphenyl)methyl 7-methyloctanoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 3
References: 418
Patents: 294.1831 Da
Monoisotopic Mass: 4.5
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]+	295.190376	172.2
[M+Na]+	317.172318	177.2
[M-H]-	293.175824	173.7
[M+NH4]+	312.216923	187.2
[M+K]+	333.146258	175.1
[M+H-H2O]+	277.180360	165.3
[M+HCOO]-	339.181301	191.7
[M+CH3COO]-	353.196951	203.4
[M+Na-2H]-	315.157766	171.8
[M]+	294.18255142	177.7
[M]-	294.18364858	177.7

Literature stripe

literature stripe

Patent stripe

patents stripe