CID 56936226

7e,9e-heneicosadien-6,11-one

Structural Information

Molecular Formula
C21H36O2
SMILES
CCCCCCCCCCC(=O)/C=C/C=C/C(=O)CCCCC
InChI
InChI=1S/C21H36O2/c1-3-5-7-8-9-10-11-13-17-21(23)19-15-14-18-20(22)16-12-6-4-2/h14-15,18-19H,3-13,16-17H2,1-2H3/b18-14+,19-15+
InChIKey
KNBTZQJOALZUDH-JSAVKQRWSA-N
Compound name
(7E,9E)-henicosa-7,9-diene-6,11-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.27155 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.27883 188.1
[M+Na]+ 343.26077 190.0
[M-H]- 319.26427 185.9
[M+NH4]+ 338.30537 202.5
[M+K]+ 359.23471 185.2
[M+H-H2O]+ 303.26881 181.2
[M+HCOO]- 365.26975 206.3
[M+CH3COO]- 379.28540 213.0
[M+Na-2H]- 341.24622 184.8
[M]+ 320.27100 193.7
[M]- 320.27210 193.7
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

No patent data available for this compound.