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]+ 259.205636 167.5
[M+Na]+ 281.187578 171.8
[M-H]- 257.191084 166.1
[M+NH4]+ 276.232183 184.6
[M+K]+ 297.161518 165.7
[M+H-H2O]+ 241.195620 161.7
[M+HCOO]- 303.196561 188.0
[M+CH3COO]- 317.212211 198.3
[M+Na-2H]- 279.173026 167.3
[M]+ 258.19781142 169.8
[M]- 258.19890858 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

literature stripe

Patent stripe

patents stripe