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 290.2
[M+Na]+ 779.65237 295.0
[M-H]- 755.65587 274.4
[M+NH4]+ 774.69697 293.2
[M+K]+ 795.62631 300.0
[M+H-H2O]+ 739.66041 289.2
[M+HCOO]- 801.66135 290.5
[M+CH3COO]- 815.67700 291.4
[M+Na-2H]- 777.63782 270.6
[M]+ 756.66260 289.1
[M]- 756.66370 289.1
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.