CID 9975813

[12]-shogaol

Structural Information

Molecular Formula
C23H36O3
SMILES
CCCCCCCCCCC/C=C/C(=O)CCC1=CC(=C(C=C1)O)OC
InChI
InChI=1S/C23H36O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-21(24)17-15-20-16-18-22(25)23(19-20)26-2/h13-14,16,18-19,25H,3-12,15,17H2,1-2H3/b14-13+
InChIKey
WCQFXNQALHURHS-BUHFOSPRSA-N
Compound name
(E)-1-(4-hydroxy-3-methoxyphenyl)hexadec-4-en-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

360.26645 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.27373 194.7
[M+Na]+ 383.25567 204.4
[M+NH4]+ 378.30027 199.8
[M+K]+ 399.22961 195.8
[M-H]- 359.25917 194.9
[M+Na-2H]- 381.24112 196.8
[M]+ 360.26590 195.9
[M]- 360.26700 195.9
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