CID 53478393

Diacylglycerol(22:1/18:4)

Structural Information

Molecular Formula
C43H74O5
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C43H74O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-19,23,28,30,41,44H,3-5,7,9-11,13,15-16,20-22,24-27,29,31-40H2,1-2H3/b8-6-,14-12-,19-17-,23-18-,30-28-/t41-/m0/s1
InChIKey
BXPLJLDIGVRTRM-YARBERQDSA-N
Compound name
[(2S)-3-hydroxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (Z)-docos-13-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

670.55365 Da
Monoisotopic Mass

14.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 671.56093 271.6
[M+Na]+ 693.54287 273.7
[M+NH4]+ 688.58747 272.0
[M+K]+ 709.51681 274.3
[M-H]- 669.54637 258.3
[M+Na-2H]- 691.52832 270.2
[M]+ 670.55310 268.6
[M]- 670.55420 268.6
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.