CID 131801815

1-behenoyl-3-adrenoyl-sn-glycerol

Structural Information

Molecular Formula
C47H84O5
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)O
InChI
InChI=1S/C47H84O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(49)51-43-45(48)44-52-47(50)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,23,25,29,31,45,48H,3-10,12,14-16,18,20-22,24,26-28,30,32-44H2,1-2H3/b13-11-,19-17-,25-23-,31-29-/t45-/m0/s1
InChIKey
TUUQLKMCDKGBGP-GSZVSBQJSA-N
Compound name
[(2R)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-2-hydroxypropyl] docosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

728.6319 Da
Monoisotopic Mass

17.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 729.63918 287.1
[M+Na]+ 751.62112 288.3
[M+NH4]+ 746.66572 287.3
[M+K]+ 767.59506 289.8
[M-H]- 727.62462 271.7
[M+Na-2H]- 749.60657 283.9
[M]+ 728.63135 283.5
[M]- 728.63245 283.5
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.