CID 53478165

Dg(18:4(6z,9z,12z,15z)/18:3(6z,9z,12z)/0:0)

Structural Information

Molecular Formula
C39H62O5
SMILES
CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@@H](CO)COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C39H62O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,23-26,37,40H,3-4,6,8-10,15-16,21-22,27-36H2,1-2H3/b7-5-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-/t37-/m0/s1
InChIKey
SHLHYPMEWIXGTP-MBCLPVOKSA-N
Compound name
[(2S)-1-hydroxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropan-2-yl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

610.4597 Da
Monoisotopic Mass

10.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.46698 252.4
[M+Na]+ 633.44892 260.6
[M-H]- 609.45242 242.8
[M+NH4]+ 628.49352 256.6
[M+K]+ 649.42286 260.2
[M+H-H2O]+ 593.45696 252.6
[M+HCOO]- 655.45790 259.0
[M+CH3COO]- 669.47355 260.7
[M+Na-2H]- 631.43437 238.3
[M]+ 610.45915 250.5
[M]- 610.46025 250.5
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.