CID 131801836

1-lignoceroyl-3-adrenoyl-sn-glycerol

Structural Information

Molecular Formula
C49H88O5
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)O
InChI
InChI=1S/C49H88O5/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-44-49(52)54-46-47(50)45-53-48(51)43-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,25,27,31,33,47,50H,3-11,13,15-17,19,21-24,26,28-30,32,34-46H2,1-2H3/b14-12-,20-18-,27-25-,33-31-/t47-/m0/s1
InChIKey
ITOXZHSDWMPPQS-OJSYVTGYSA-N
Compound name
[(2R)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-2-hydroxypropyl] tetracosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

756.66315 Da
Monoisotopic Mass

18.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 757.67043 293.6
[M+Na]+ 779.65237 294.6
[M+NH4]+ 774.69697 293.8
[M+K]+ 795.62631 296.5
[M-H]- 755.65587 277.6
[M+Na-2H]- 777.63782 289.8
[M]+ 756.66260 289.9
[M]- 756.66370 289.9
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.