CID 131801945

1-meadoyl-3-docosadienoyl-sn-glycerol

Structural Information

Molecular Formula
C45H78O5
SMILES
CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)O
InChI
InChI=1S/C45H78O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(48)50-42-43(46)41-49-44(47)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,25,27,31,33,43,46H,3-10,12,14-16,21-24,26,28-30,32,34-42H2,1-2H3/b13-11-,19-17-,20-18-,27-25-,33-31-/t43-/m1/s1
InChIKey
RRIZWNZYJNHTIR-XVMCGNROSA-N
Compound name
[(2S)-2-hydroxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

698.5849 Da
Monoisotopic Mass

15.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 699.59218 278.3
[M+Na]+ 721.57412 280.2
[M+NH4]+ 716.61872 278.6
[M+K]+ 737.54806 281.2
[M-H]- 697.57762 264.4
[M+Na-2H]- 719.55957 276.3
[M]+ 698.58435 275.2
[M]- 698.58545 275.2
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

No patent data available for this compound.