CID 9543939

1-(5z,8z,11z,14z,17z-eicosapentaenoyl)-2-(7z,10z,13z,16z-docosatetraenoyl)-sn-glycerol

Structural Information

Molecular Formula
C45H70O5
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=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/C45H70O5/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/h6,8,11-14,17-20,22,24-25,27-28,30-31,33,43,46H,3-5,7,9-10,15-16,21,23,26,29,32,34-42H2,1-2H3/b8-6-,13-11-,14-12-,19-17-,20-18-,24-22-,27-25-,30-28-,33-31-/t43-/m0/s1
InChIKey
CLIVNRYLORBLDZ-RHSPKVRASA-N
Compound name
[(2S)-1-hydroxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

690.52234 Da
Monoisotopic Mass

12.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 691.529616 268.5
[M+Na]+ 713.511558 277.0
[M-H]- 689.515064 258.3
[M+NH4]+ 708.556163 273.2
[M+K]+ 729.485498 278.0
[M+H-H2O]+ 673.519600 268.1
[M+HCOO]- 735.520541 274.6
[M+CH3COO]- 749.536191 275.0
[M+Na-2H]- 711.497006 252.9
[M]+ 690.52179142 266.2
[M]- 690.52288858 266.2
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

patents stripe