CID 131765670

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

Structural Information

Molecular Formula
C65H98O6
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@@H](COC(=O)CCCC/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/C65H98O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-40-43-46-49-52-55-58-64(67)70-61-62(60-69-63(66)57-54-51-48-45-42-39-36-27-24-21-18-15-12-9-6-3)71-65(68)59-56-53-50-47-44-41-38-35-33-31-29-26-23-20-17-14-11-8-5-2/h8-9,11-12,16-21,25-29,32-36,40-45,49,52,62H,4-7,10,13-15,22-24,30-31,37-39,46-48,50-51,53-61H2,1-3H3/b11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,34-32-,35-33-,36-27-,43-40-,44-41-,45-42-,52-49-/t62-/m1/s1
InChIKey
HGLWRMSTDIUKPJ-OBDYTBJUSA-N
Compound name
[(2R)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

974.7363 Da
Monoisotopic Mass

19.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 975.74358 330.1
[M+Na]+ 997.72552 334.0
[M+NH4]+ 992.77012 332.3
[M+K]+ 1013.6995 337.7
[M-H]- 973.72902 318.9
[M+Na-2H]- 995.71097 326.1
[M]+ 974.73575 329.2
[M]- 974.73685 329.2
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.