CID 53478346

Diacylglycerol(20:5n3/18:3n6)

Structural Information

Molecular Formula
C41H64O5
SMILES
CCCCC/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/C41H64O5/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/h5,7,11-14,17-19,21-23,26-29,39,42H,3-4,6,8-10,15-16,20,24-25,30-38H2,1-2H3/b7-5-,13-11-,14-12-,19-17-,21-18-,23-22-,28-26-,29-27-/t39-/m0/s1
InChIKey
XGFSQELSOPEAGL-CKHPHLSSSA-N
Compound name
[(2S)-3-hydroxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]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

636.4754 Da
Monoisotopic Mass

11.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 637.48268 257.3
[M+Na]+ 659.46462 265.8
[M-H]- 635.46812 247.8
[M+NH4]+ 654.50922 261.8
[M+K]+ 675.43856 265.7
[M+H-H2O]+ 619.47266 257.3
[M+HCOO]- 681.47360 264.0
[M+CH3COO]- 695.48925 265.1
[M+Na-2H]- 657.45007 242.8
[M]+ 636.47485 255.1
[M]- 636.47595 255.1
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.