CID 21774642

Schembl12526829

Structural Information

Molecular Formula
C18H26O
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)C=C
InChI
InChI=1S/C18H26O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)4-2/h4-6,8-9,11-12,14-15H,2-3,7,10,13,16-17H2,1H3/b6-5-,9-8-,12-11-,15-14-
InChIKey
IVDMCRPNDZNGKM-AFSLFLIVSA-N
Compound name
(6Z,9Z,12Z,15Z)-octadeca-1,6,9,12,15-pentaen-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

258.19836 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.20564 167.5
[M+Na]+ 281.18758 171.8
[M-H]- 257.19108 166.1
[M+NH4]+ 276.23218 184.6
[M+K]+ 297.16152 165.7
[M+H-H2O]+ 241.19562 161.7
[M+HCOO]- 303.19656 188.0
[M+CH3COO]- 317.21221 198.3
[M+Na-2H]- 279.17303 167.3
[M]+ 258.19781 169.8
[M]- 258.19891 169.8
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.