CID 131765690

1-osbondoyl-2-stearyl-3-docosahexaenoyl-glycerol

Structural Information

Molecular Formula
C65H106O5
SMILES
CCCCCCCCCCCCCCCCCCO[C@@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C65H106O5/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-40-43-46-49-52-55-58-64(66)69-61-63(68-60-57-54-51-48-45-42-39-30-27-24-21-18-15-12-9-6-3)62-70-65(67)59-56-53-50-47-44-41-38-36-34-32-29-26-23-20-17-14-11-8-5-2/h7,10,16-17,19-20,25-26,28-29,33-36,40-41,43-44,49-50,52-53,63H,4-6,8-9,11-15,18,21-24,27,30-32,37-39,42,45-48,51,54-62H2,1-3H3/b10-7-,19-16-,20-17-,28-25-,29-26-,35-33-,36-34-,43-40-,44-41-,52-49-,53-50-/t63-/m1/s1
InChIKey
LZIIYBKRUWDFGC-QXGZUXTBSA-N
Compound name
[(2S)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-octadecoxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

966.804 Da
Monoisotopic Mass

22.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 967.81128 326.6
[M+Na]+ 989.79322 334.0
[M-H]- 965.79672 311.1
[M+NH4]+ 984.83782 333.9
[M+K]+ 1005.7672 342.1
[M+H-H2O]+ 949.80126 325.7
[M+HCOO]- 1011.8022 328.8
[M+CH3COO]- 1025.8179 327.0
[M+Na-2H]- 987.77867 305.4
[M]+ 966.80345 326.7
[M]- 966.80455 326.7
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.