CID 56936396

1-(6z,9z,12z-octadecatrienoyl)-2-(10z,13z,16z-docosatrienoyl)-sn-glycerol

Structural Information

Molecular Formula
C43H72O5
SMILES
CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C43H72O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(46)48-41(39-44)40-47-42(45)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11-14,17-19,21-23,27,29,41,44H,3-10,15-16,20,24-26,28,30-40H2,1-2H3/b13-11-,14-12-,19-17-,22-21-,23-18-,29-27-/t41-/m0/s1
InChIKey
CLWBKEMGQCRASR-OJLYVZPZSA-N
Compound name
[(2S)-1-hydroxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

668.53796 Da
Monoisotopic Mass

13.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 669.54524 267.2
[M+Na]+ 691.52718 274.2
[M-H]- 667.53068 255.4
[M+NH4]+ 686.57178 271.0
[M+K]+ 707.50112 275.9
[M+H-H2O]+ 651.53522 266.9
[M+HCOO]- 713.53616 271.5
[M+CH3COO]- 727.55181 273.0
[M+Na-2H]- 689.51263 251.0
[M]+ 668.53741 265.5
[M]- 668.53851 265.5
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.