CID 15406689

4-oxo-beta-apo-13-carotenone

Structural Information

Molecular Formula
C18H24O2
SMILES
CC1=C(C(CCC1=O)(C)C)/C=C/C(=C/C=C/C(=O)C)/C
InChI
InChI=1S/C18H24O2/c1-13(7-6-8-14(2)19)9-10-16-15(3)17(20)11-12-18(16,4)5/h6-10H,11-12H2,1-5H3/b8-6+,10-9+,13-7+
InChIKey
JKAIYKBBQFBZCO-HYPKMOEDSA-N
Compound name
2,4,4-trimethyl-3-[(1E,3E,5E)-3-methyl-7-oxoocta-1,3,5-trienyl]cyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

272.17764 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.18492 162.5
[M+Na]+ 295.16686 169.0
[M-H]- 271.17036 165.7
[M+NH4]+ 290.21146 181.4
[M+K]+ 311.14080 164.8
[M+H-H2O]+ 255.17490 157.8
[M+HCOO]- 317.17584 180.8
[M+CH3COO]- 331.19149 201.7
[M+Na-2H]- 293.15231 161.3
[M]+ 272.17709 162.3
[M]- 272.17819 162.3
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

No patent data available for this compound.