CID 131766374

1-docosapentaenoyl-2-stearidonoyl-3-docosapentaenoyl-glycerol

Structural Information

Molecular Formula
C65H98O6
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC(COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C65H98O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-39-42-45-48-51-54-57-63(66)69-60-62(71-65(68)59-56-53-50-47-44-41-36-27-24-21-18-15-12-9-6-3)61-70-64(67)58-55-52-49-46-43-40-38-35-33-31-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-29,32-36,39-40,42-44,47,62H,4-6,13-15,22-24,30-31,37-38,41,45-46,48-61H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,34-32-,35-33-,36-27-,42-39-,43-40-,47-44-
InChIKey
KUKWVVBXEOUVSA-NZYTWEDOSA-N
Compound name
[3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

974.7363 Da
Monoisotopic Mass

19.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 975.74358 324.1
[M+Na]+ 997.72552 333.9
[M-H]- 973.72902 314.2
[M+NH4]+ 992.77012 335.2
[M+K]+ 1013.6995 340.5
[M+H-H2O]+ 957.73356 324.1
[M+HCOO]- 1019.7345 327.2
[M+CH3COO]- 1033.7502 324.8
[M+Na-2H]- 995.71097 305.0
[M]+ 974.73575 324.3
[M]- 974.73685 324.3
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.