CID 131762926

1-nervonoyl-2-arachidonoyl-3-docosahexaenoyl-glycerol

Structural Information

Molecular Formula
C69H112O6
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C69H112O6/c1-4-7-10-13-16-19-22-25-28-31-33-34-36-39-41-44-47-50-53-56-59-62-68(71)74-65-66(75-69(72)63-60-57-54-51-48-45-42-37-30-27-24-21-18-15-12-9-6-3)64-73-67(70)61-58-55-52-49-46-43-40-38-35-32-29-26-23-20-17-14-11-8-5-2/h8,11,17-18,20-21,25-30,35,38,42-43,45-46,51-52,54-55,66H,4-7,9-10,12-16,19,22-24,31-34,36-37,39-41,44,47-50,53,56-65H2,1-3H3/b11-8-,20-17-,21-18-,28-25-,29-26-,30-27-,38-35-,45-42-,46-43-,54-51-,55-52-/t66-/m1/s1
InChIKey
QJMXZHXZXLVIDQ-PHNWBMTRSA-N
Compound name
[(2S)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (Z)-tetracos-15-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1036.846 Da
Monoisotopic Mass

23.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1037.8533 338.1
[M+Na]+ 1059.8352 345.6
[M-H]- 1035.8387 324.3
[M+NH4]+ 1054.8798 348.3
[M+K]+ 1075.8092 355.2
[M+H-H2O]+ 1019.8433 337.8
[M+HCOO]- 1081.8442 337.4
[M+CH3COO]- 1095.8599 337.2
[M+Na-2H]- 1057.8207 316.5
[M]+ 1036.8455 339.7
[M]- 1036.8465 339.7
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.