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]+ 383.29445 203.8
[M+Na]+ 405.27639 205.0
[M-H]- 381.27989 204.3
[M+NH4]+ 400.32099 215.3
[M+K]+ 421.25033 197.9
[M+H-H2O]+ 365.28443 194.9
[M+HCOO]- 427.28537 222.9
[M+CH3COO]- 441.30102 221.2
[M+Na-2H]- 403.26184 201.5
[M]+ 382.28662 208.9
[M]- 382.28772 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