CID 131801786

1-arachidonyl-3-nervonoyl-sn-glycerol

Structural Information

Molecular Formula
C47H90O5
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)O
InChI
InChI=1S/C47H90O5/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-42-47(50)52-44-45(48)43-51-46(49)41-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h17,19,45,48H,3-16,18,20-44H2,1-2H3/b19-17-/t45-/m1/s1
InChIKey
JFJNFLDNIDUSFL-XMGJQEBSSA-N
Compound name
[(2R)-2-hydroxy-3-icosanoyloxypropyl] (Z)-tetracos-15-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

734.67883 Da
Monoisotopic Mass

19.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 735.68611 290.7
[M+Na]+ 757.66805 293.9
[M-H]- 733.67155 273.1
[M+NH4]+ 752.71265 292.7
[M+K]+ 773.64199 299.5
[M+H-H2O]+ 717.67609 289.7
[M+HCOO]- 779.67703 289.1
[M+CH3COO]- 793.69268 289.5
[M+Na-2H]- 755.65350 270.2
[M]+ 734.67828 290.0
[M]- 734.67938 290.0
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.