CID 131761995

1-meadoyl-2-adrenoyl-3-stearyl-glycerol

Structural Information

Molecular Formula
C63H110O5
SMILES
CCCCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C63H110O5/c1-4-7-10-13-16-19-22-25-28-31-32-34-36-39-42-45-48-51-54-57-63(65)68-61(59-66-58-55-52-49-46-43-40-37-30-27-24-21-18-15-12-9-6-3)60-67-62(64)56-53-50-47-44-41-38-35-33-29-26-23-20-17-14-11-8-5-2/h16,19,25-26,28-29,32,34-35,38-39,42,44,47,61H,4-15,17-18,20-24,27,30-31,33,36-37,40-41,43,45-46,48-60H2,1-3H3/b19-16-,28-25-,29-26-,34-32-,38-35-,42-39-,47-44-/t61-/m1/s1
InChIKey
JDTWVYAMZVWZGV-HGFMWCOCSA-N
Compound name
[(2R)-1-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-octadecoxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

946.8353 Da
Monoisotopic Mass

23.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 947.84258 327.7
[M+Na]+ 969.82452 333.0
[M-H]- 945.82802 309.7
[M+NH4]+ 964.86912 333.8
[M+K]+ 985.79846 342.3
[M+H-H2O]+ 929.83256 326.8
[M+HCOO]- 991.83350 327.3
[M+CH3COO]- 1005.8492 326.0
[M+Na-2H]- 967.80997 305.3
[M]+ 946.83475 328.5
[M]- 946.83585 328.5
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.