CID 131766428

1-docosahexaenoyl-2-a-linolenoyl-3-stearyl-glycerol

Structural Information

Molecular Formula
C61H102O5
SMILES
CCCCCCCCCCCCCCCCCCOC[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)CCCCCCC/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C61H102O5/c1-4-7-10-13-16-19-22-25-28-30-31-32-34-36-39-42-45-48-51-54-60(62)65-58-59(57-64-56-53-50-47-44-41-38-35-29-26-23-20-17-14-11-8-5-2)66-61(63)55-52-49-46-43-40-37-33-27-24-21-18-15-12-9-6-3/h7,9-10,12,16,18-19,21,25,27-28,31-33,36,39,45,48,59H,4-6,8,11,13-15,17,20,22-24,26,29-30,34-35,37-38,40-44,46-47,49-58H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,28-25-,32-31-,33-27-,39-36-,48-45-/t59-/m1/s1
InChIKey
KBCMMJVEBNMPTL-MJRUQRPFSA-N
Compound name
[(2R)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-octadecoxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

914.7727 Da
Monoisotopic Mass

21.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 915.77998 318.7
[M+Na]+ 937.76192 325.5
[M-H]- 913.76542 303.0
[M+NH4]+ 932.80652 325.4
[M+K]+ 953.73586 333.0
[M+H-H2O]+ 897.76996 318.0
[M+HCOO]- 959.77090 320.6
[M+CH3COO]- 973.78655 319.1
[M+Na-2H]- 935.74737 297.9
[M]+ 914.77215 318.8
[M]- 914.77325 318.8
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.