CID 21587070

Chebi:81183

Structural Information

Molecular Formula
C17H22O3
SMILES
CC(=CCC/C(=C/CC1=CC(=O)C=C(C1=O)OC)/C)C
InChI
InChI=1S/C17H22O3/c1-12(2)6-5-7-13(3)8-9-14-10-15(18)11-16(20-4)17(14)19/h6,8,10-11H,5,7,9H2,1-4H3/b13-8+
InChIKey
CNUQZHQKEQFDPU-MDWZMJQESA-N
Compound name
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-methoxycyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

274.1569 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.16418 166.4
[M+Na]+ 297.14612 177.1
[M+NH4]+ 292.19072 172.2
[M+K]+ 313.12006 170.8
[M-H]- 273.14962 166.6
[M+Na-2H]- 295.13157 169.1
[M]+ 274.15635 167.7
[M]- 274.15745 167.7
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