CID 131765551

1-osbondoyl-2-meadoyl-3-stearidonoyl-glycerol

Structural Information

Molecular Formula
C63H98O6
SMILES
CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C63H98O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-35-38-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-39-36-32-29-26-23-20-17-14-11-8-5-2/h9,12,16,18-19,21,25-29,31,33-34,36,38-41,43,45,47-48,50,60H,4-8,10-11,13-15,17,20,22-24,30,32,35,37,42,44,46,49,51-59H2,1-3H3/b12-9-,19-16-,21-18-,28-25-,29-26-,33-31-,34-27-,39-36-,41-38-,43-40-,48-45-,50-47-/t60-/m1/s1
InChIKey
BKOUECRLOHZBQV-CDFUIHMGSA-N
Compound name
[(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]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

950.7363 Da
Monoisotopic Mass

19.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 951.74358 321.0
[M+Na]+ 973.72552 330.0
[M-H]- 949.72902 310.2
[M+NH4]+ 968.77012 331.5
[M+K]+ 989.69946 336.7
[M+H-H2O]+ 933.73356 321.2
[M+HCOO]- 995.73450 323.2
[M+CH3COO]- 1009.7502 321.8
[M+Na-2H]- 971.71097 301.7
[M]+ 950.73575 321.4
[M]- 950.73685 321.4
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.