CID 131762440

1-erucoyl-2-arachidonoyl-3-adrenoyl-glycerol

Structural Information

Molecular Formula
C67H112O6
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C67H112O6/c1-4-7-10-13-16-19-22-25-28-31-33-36-38-41-44-47-50-53-56-59-65(68)71-62-64(73-67(70)61-58-55-52-49-46-43-40-35-30-27-24-21-18-15-12-9-6-3)63-72-66(69)60-57-54-51-48-45-42-39-37-34-32-29-26-23-20-17-14-11-8-5-2/h16,18-19,21,25-30,33,36,40-41,43-44,49,52,64H,4-15,17,20,22-24,31-32,34-35,37-39,42,45-48,50-51,53-63H2,1-3H3/b19-16-,21-18-,28-25-,29-26-,30-27-,36-33-,43-40-,44-41-,52-49-/t64-/m1/s1
InChIKey
ZUVAQAPNSQJQLQ-UEVJHCSESA-N
Compound name
[(2S)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (Z)-docos-13-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1012.8459 Da
Monoisotopic Mass

23.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1013.8532 335.9
[M+Na]+ 1035.8351 342.4
[M-H]- 1011.8386 321.1
[M+NH4]+ 1030.8797 345.4
[M+K]+ 1051.8091 352.2
[M+H-H2O]+ 995.84316 335.6
[M+HCOO]- 1057.8441 334.2
[M+CH3COO]- 1071.8598 334.3
[M+Na-2H]- 1033.8206 313.9
[M]+ 1012.8454 337.6
[M]- 1012.8464 337.6
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.