CID 6442560

8-shogaol

Structural Information

Molecular Formula
C19H28O3
SMILES
CCCCCCC/C=C/C(=O)CCC1=CC(=C(C=C1)O)OC
InChI
InChI=1S/C19H28O3/c1-3-4-5-6-7-8-9-10-17(20)13-11-16-12-14-18(21)19(15-16)22-2/h9-10,12,14-15,21H,3-8,11,13H2,1-2H3/b10-9+
InChIKey
LGZSMXJRMTYABD-MDZDMXLPSA-N
Compound name
(E)-1-(4-hydroxy-3-methoxyphenyl)dodec-4-en-3-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

9
References

296
Patents

304.20386 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.21114 176.7
[M+Na]+ 327.19308 181.5
[M-H]- 303.19658 177.8
[M+NH4]+ 322.23768 191.3
[M+K]+ 343.16702 177.2
[M+H-H2O]+ 287.20112 169.6
[M+HCOO]- 349.20206 196.5
[M+CH3COO]- 363.21771 205.6
[M+Na-2H]- 325.17853 176.4
[M]+ 304.20331 181.4
[M]- 304.20441 181.4
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