CID 13733135

[7]-paradol

Structural Information

Molecular Formula
C18H28O3
SMILES
CCCCCCCCC(=O)CCC1=CC(=C(C=C1)O)OC
InChI
InChI=1S/C18H28O3/c1-3-4-5-6-7-8-9-16(19)12-10-15-11-13-17(20)18(14-15)21-2/h11,13-14,20H,3-10,12H2,1-2H3
InChIKey
CNKCFVAEACZBPL-UHFFFAOYSA-N
Compound name
1-(4-hydroxy-3-methoxyphenyl)undecan-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

103
Patents

292.20386 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.21114 173.2
[M+Na]+ 315.19308 183.9
[M+NH4]+ 310.23768 179.5
[M+K]+ 331.16702 176.6
[M-H]- 291.19658 173.9
[M+Na-2H]- 313.17853 176.7
[M]+ 292.20331 174.7
[M]- 292.20441 174.7
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