CID 5363697

Beta-apo-13-carotenone

Structural Information

Molecular Formula
C18H26O
SMILES
CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=O)C)/C
InChI
InChI=1S/C18H26O/c1-14(8-6-10-16(3)19)11-12-17-15(2)9-7-13-18(17,4)5/h6,8,10-12H,7,9,13H2,1-5H3/b10-6+,12-11+,14-8+
InChIKey
UBTNVRPIHJRBCI-LUXGDSJYSA-N
Compound name
(3E,5E,7E)-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

12
References

86
Patents

258.19836 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.20564 167.1
[M+Na]+ 281.18758 177.4
[M+NH4]+ 276.23218 175.4
[M+K]+ 297.16152 168.1
[M-H]- 257.19108 168.1
[M+Na-2H]- 279.17303 171.3
[M]+ 258.19781 168.8
[M]- 258.19891 168.8
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