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

8
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 194.8
[M+Na]+ 383.25567 197.9
[M-H]- 359.25917 195.1
[M+NH4]+ 378.30027 207.1
[M+K]+ 399.22961 192.6
[M+H-H2O]+ 343.26371 186.9
[M+HCOO]- 405.26465 213.2
[M+CH3COO]- 419.28030 217.5
[M+Na-2H]- 381.24112 192.4
[M]+ 360.26590 200.9
[M]- 360.26700 200.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.