CID 110622

Ns00120069

Structural Information

Molecular Formula
C15H18O2
SMILES
COC(=O)CC=CC=CC=CC=CC=CC=C
InChI
InChI=1S/C15H18O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17-2/h3-13H,1,14H2,2H3
InChIKey
AGHWLRVHEXUTPZ-UHFFFAOYSA-N
Compound name
methyl tetradeca-3,5,7,9,11,13-hexaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

230.13068 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.137956 155.7
[M+Na]+ 253.119898 161.7
[M-H]- 229.123404 155.0
[M+NH4]+ 248.164503 174.0
[M+K]+ 269.093838 156.3
[M+H-H2O]+ 213.127940 150.4
[M+HCOO]- 275.128881 177.7
[M+CH3COO]- 289.144531 188.9
[M+Na-2H]- 251.105346 157.2
[M]+ 230.13013142 157.4
[M]- 230.13122858 157.4
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.