CID 131754637

1-pentadecanoyl-2-arachidonoyl-3-myristoleoyl-glycerol

Structural Information

Molecular Formula
C52H90O6
SMILES
CCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C52H90O6/c1-4-7-10-13-16-19-22-24-25-26-27-28-31-34-37-40-43-46-52(55)58-49(47-56-50(53)44-41-38-35-32-29-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-23-20-17-14-11-8-5-2/h15-16,18-19,24-25,27-28,34,37,49H,4-14,17,20-23,26,29-33,35-36,38-48H2,1-3H3/b18-15-,19-16-,25-24-,28-27-,37-34-/t49-/m1/s1
InChIKey
WKAIBMLBVQTAIY-VELNTGLPSA-N
Compound name
[(2S)-1-pentadecanoyloxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

810.67377 Da
Monoisotopic Mass

18.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 811.68105 304.7
[M+Na]+ 833.66299 305.8
[M+NH4]+ 828.70759 306.9
[M+K]+ 849.63693 308.5
[M-H]- 809.66649 290.6
[M+Na-2H]- 831.64844 301.0
[M]+ 810.67322 302.0
[M]- 810.67432 302.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.