CID 12054554

131775-86-5

Structural Information

Molecular Formula
C23H36O2
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OCC
InChI
InChI=1S/C23H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25-4-2/h5-6,8-9,11-12,14-15,17-18H,3-4,7,10,13,16,19-22H2,1-2H3/b6-5-,9-8-,12-11-,15-14-,18-17-
InChIKey
RKAKAVQIMCZXPE-AAQCHOMXSA-N
Compound name
ethyl (6Z,9Z,12Z,15Z,18Z)-henicosa-6,9,12,15,18-pentaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

344.27155 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.278826 193.5
[M+Na]+ 367.260768 195.7
[M-H]- 343.264274 191.1
[M+NH4]+ 362.305373 207.2
[M+K]+ 383.234708 188.8
[M+H-H2O]+ 327.268810 186.5
[M+HCOO]- 389.269751 212.5
[M+CH3COO]- 403.285401 213.9
[M+Na-2H]- 365.246216 190.6
[M]+ 344.27100142 198.9
[M]- 344.27209858 198.9
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