CID 53478263

Diacylglycerol(20:3n9/22:5n3)

Structural Information

Molecular Formula
C45H72O5
SMILES
CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](CO)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C45H72O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(48)50-43(41-46)42-49-44(47)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,22,24-25,27-28,30-31,33,43,46H,3-4,6,8-10,12,14-16,21,23,26,29,32,34-42H2,1-2H3/b7-5-,13-11-,19-17-,20-18-,24-22-,27-25-,30-28-,33-31-/t43-/m0/s1
InChIKey
ICJKITKFTKFWBO-GFBKZPHGSA-N
Compound name
[(2S)-1-hydroxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

692.53796 Da
Monoisotopic Mass

13.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 693.54524 270.1
[M+Na]+ 715.52718 278.0
[M-H]- 691.53068 259.1
[M+NH4]+ 710.57178 274.5
[M+K]+ 731.50112 279.5
[M+H-H2O]+ 675.53522 269.7
[M+HCOO]- 737.53616 275.4
[M+CH3COO]- 751.55181 276.1
[M+Na-2H]- 713.51263 254.1
[M]+ 692.53741 268.0
[M]- 692.53851 268.0
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.