CID 131757613

1-behenoyl-2-arachidonoyl-3-vaccenoyl-glycerol

Structural Information

Molecular Formula
C63H112O6
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC/C=C\CCCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C63H112O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-35-38-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-39-36-32-29-26-23-20-17-14-11-8-5-2/h17,20-21,24,26,29,36,39,45,48,60H,4-16,18-19,22-23,25,27-28,30-35,37-38,40-44,46-47,49-59H2,1-3H3/b20-17-,24-21-,29-26-,39-36-,48-45-/t60-/m1/s1
InChIKey
MEEWQDGSGNOSQP-GEGMZPCCSA-N
Compound name
[(2S)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] docosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

964.8459 Da
Monoisotopic Mass

24.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 965.85318 331.9
[M+Na]+ 987.83512 336.7
[M-H]- 963.83862 315.3
[M+NH4]+ 982.87972 340.2
[M+K]+ 1003.8091 346.8
[M+H-H2O]+ 947.84316 331.8
[M+HCOO]- 1009.8441 328.2
[M+CH3COO]- 1023.8598 328.5
[M+Na-2H]- 985.82057 309.3
[M]+ 964.84535 333.8
[M]- 964.84645 333.8
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.