CID 53478157

Dg(18:4(6z,9z,12z,15z)/14:1(9z)/0:0)

Structural Information

Molecular Formula
C35H58O5
SMILES
CCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C35H58O5/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-19-14-12-10-8-6-4-2/h5,7,10-13,16-17,20-21,33,36H,3-4,6,8-9,14-15,18-19,22-32H2,1-2H3/b7-5-,12-10-,13-11-,17-16-,21-20-/t33-/m0/s1
InChIKey
DJPSDNJBZWPDDE-AVTGWHNUSA-N
Compound name
[(2S)-3-hydroxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

558.4284 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.43568 242.5
[M+Na]+ 581.41762 250.2
[M-H]- 557.42112 232.8
[M+NH4]+ 576.46222 246.2
[M+K]+ 597.39156 249.1
[M+H-H2O]+ 541.42566 243.0
[M+HCOO]- 603.42660 249.0
[M+CH3COO]- 617.44225 252.0
[M+Na-2H]- 579.40307 229.1
[M]+ 558.42785 241.1
[M]- 558.42895 241.1
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.