CID 117939239

2-phenylethyl (9z,12z,15z)-octadeca-9,12,15-trienoate

Structural Information

Molecular Formula
C26H38O2
SMILES
CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCCC1=CC=CC=C1
InChI
InChI=1S/C26H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(27)28-24-23-25-20-17-16-18-21-25/h3-4,6-7,9-10,16-18,20-21H,2,5,8,11-15,19,22-24H2,1H3/b4-3-,7-6-,10-9-
InChIKey
KHVCRSFCDSZRML-PDBXOOCHSA-N
Compound name
2-phenylethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

382.28717 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.294446 203.8
[M+Na]+ 405.276388 205.0
[M-H]- 381.279894 204.3
[M+NH4]+ 400.320993 215.3
[M+K]+ 421.250328 197.9
[M+H-H2O]+ 365.284430 194.9
[M+HCOO]- 427.285371 222.9
[M+CH3COO]- 441.301021 221.2
[M+Na-2H]- 403.261836 201.5
[M]+ 382.28662142 208.9
[M]- 382.28771858 208.9
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

patents stripe