CID 131765672

1-osbondoyl-2-docosapentaenoyl-3-eicosapentaenoyl-glycerol

Structural Information

Molecular Formula
C67H100O6
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C67H100O6/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-51-54-57-60-66(69)72-63-64(62-71-65(68)59-56-53-50-47-44-41-38-35-30-27-24-21-18-15-12-9-6-3)73-67(70)61-58-55-52-49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h8-9,11-12,16-21,25-30,33-34,36-38,41-43,45-47,50-51,54,64H,4-7,10,13-15,22-24,31-32,35,39-40,44,48-49,52-53,55-63H2,1-3H3/b11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,36-33-,37-34-,41-38-,45-42-,46-43-,50-47-,54-51-/t64-/m1/s1
InChIKey
ATUOAAXDWUQHBR-QOMBTZTDSA-N
Compound name
[(2R)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (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

1000.752 Da
Monoisotopic Mass

19.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1001.759276 328.3
[M+Na]+ 1023.741218 338.4
[M-H]- 999.744724 318.5
[M+NH4]+ 1018.785823 339.7
[M+K]+ 1039.715158 345.3
[M+H-H2O]+ 983.749260 328.2
[M+HCOO]- 1045.750201 331.5
[M+CH3COO]- 1059.765851 328.7
[M+Na-2H]- 1021.726666 309.0
[M]+ 1000.75145142 328.6
[M]- 1000.75254858 328.6
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.