CID 57415163

Kimbelactone a

Structural Information

Molecular Formula
C19H25ClO3
SMILES
CC(/C=C\C=C\CCC1CC(=CC(=O)O1)OC)/C=C/C(=C/Cl)/C
InChI
InChI=1S/C19H25ClO3/c1-15(10-11-16(2)14-20)8-6-4-5-7-9-17-12-18(22-3)13-19(21)23-17/h4-6,8,10-11,13-15,17H,7,9,12H2,1-3H3/b5-4+,8-6-,11-10+,16-14+
InChIKey
FFQPDMLQLMDNCB-OOYZWKPBSA-N
Compound name
2-[(3E,5Z,8E,10E)-11-chloro-7,10-dimethylundeca-3,5,8,10-tetraenyl]-4-methoxy-2,3-dihydropyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.14923 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.15651 182.4
[M+Na]+ 359.13845 187.5
[M-H]- 335.14195 185.1
[M+NH4]+ 354.18305 195.9
[M+K]+ 375.11239 181.9
[M+H-H2O]+ 319.14649 176.5
[M+HCOO]- 381.14743 195.1
[M+CH3COO]- 395.16308 209.2
[M+Na-2H]- 357.12390 180.2
[M]+ 336.14868 185.8
[M]- 336.14978 185.8
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

No patent data available for this compound.