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

552
Patents

294.1831 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.19038 172.2
[M+Na]+ 317.17232 177.2
[M-H]- 293.17582 173.7
[M+NH4]+ 312.21692 187.2
[M+K]+ 333.14626 175.1
[M+H-H2O]+ 277.18036 165.3
[M+HCOO]- 339.18130 191.7
[M+CH3COO]- 353.19695 203.4
[M+Na-2H]- 315.15777 171.8
[M]+ 294.18255 177.7
[M]- 294.18365 177.7
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