CID 91721159

Methyl-[10]-shogaol

Structural Information

Molecular Formula
C22H34O3
SMILES
CCCCCCCCC/C=C/C(=O)CCC1=CC(=C(C=C1)OC)OC
InChI
InChI=1S/C22H34O3/c1-4-5-6-7-8-9-10-11-12-13-20(23)16-14-19-15-17-21(24-2)22(18-19)25-3/h12-13,15,17-18H,4-11,14,16H2,1-3H3/b13-12+
InChIKey
KKRNHCNPKJGKDR-OUKQBFOZSA-N
Compound name
(E)-1-(3,4-dimethoxyphenyl)tetradec-4-en-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

346.2508 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.25808 190.0
[M+Na]+ 369.24002 193.9
[M-H]- 345.24352 191.9
[M+NH4]+ 364.28462 203.6
[M+K]+ 385.21396 189.7
[M+H-H2O]+ 329.24806 182.0
[M+HCOO]- 391.24900 210.2
[M+CH3COO]- 405.26465 217.1
[M+Na-2H]- 367.22547 188.6
[M]+ 346.25025 197.6
[M]- 346.25135 197.6
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.