CID 53478348

Diacylglycerol(20:5/18:4)

Structural Information

Molecular Formula
C41H62O5
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@@H](CO)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C41H62O5/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21-23,26-29,39,42H,3-4,9-10,15-16,20,24-25,30-38H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,21-18-,23-22-,28-26-,29-27-/t39-/m0/s1
InChIKey
DLMLWKXPIBXRKO-PFWNOLIKSA-N
Compound name
[(2S)-3-hydroxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

634.4597 Da
Monoisotopic Mass

10.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 635.46698 255.7
[M+Na]+ 657.44892 264.8
[M-H]- 633.45242 247.1
[M+NH4]+ 652.49352 260.6
[M+K]+ 673.42286 264.2
[M+H-H2O]+ 617.45696 255.8
[M+HCOO]- 679.45790 263.3
[M+CH3COO]- 693.47355 263.8
[M+Na-2H]- 655.43437 241.7
[M]+ 634.45915 253.4
[M]- 634.46025 253.4
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.