CID 5281150

Falcarinone

Structural Information

Molecular Formula
C17H22O
SMILES
CCCCCCC/C=C\CC#CC#CC(=O)C=C
InChI
InChI=1S/C17H22O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h4,10-11H,2-3,5-9,12H2,1H3/b11-10-
InChIKey
UQEBOJRXTNLPKZ-KHPPLWFESA-N
Compound name
(9Z)-heptadeca-1,9-dien-4,6-diyn-3-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

33
Patents

242.16707 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.174346 164.4
[M+Na]+ 265.156288 172.6
[M-H]- 241.159794 164.7
[M+NH4]+ 260.200893 176.2
[M+K]+ 281.130228 167.2
[M+H-H2O]+ 225.164330 150.6
[M+HCOO]- 287.165271 172.6
[M+CH3COO]- 301.180921 216.8
[M+Na-2H]- 263.141736 163.3
[M]+ 242.16652142 158.0
[M]- 242.16761858 158.0
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.