CID 131765659

1-osbondoyl-2-eicsoatetraenoyl-3-stearyl-glycerol

Structural Information

Molecular Formula
C63H106O5
SMILES
CCCCCCCCCCCCCCCCCCOC[C@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C63H106O5/c1-4-7-10-13-16-19-22-25-28-31-32-34-35-38-41-44-47-50-53-56-62(64)67-60-61(59-66-58-55-52-49-46-43-40-37-30-27-24-21-18-15-12-9-6-3)68-63(65)57-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h8,11,16-17,19-20,25-26,28-29,32,34,36,38-39,41,47,50,61H,4-7,9-10,12-15,18,21-24,27,30-31,33,35,37,40,42-46,48-49,51-60H2,1-3H3/b11-8-,19-16-,20-17-,28-25-,29-26-,34-32-,39-36-,41-38-,50-47-/t61-/m1/s1
InChIKey
BPAMRGTXFLHKIB-VYQSYQJESA-N
Compound name
[(2R)-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-3-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

942.804 Da
Monoisotopic Mass

22.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 943.81128 324.2
[M+Na]+ 965.79322 330.7
[M-H]- 941.79672 307.8
[M+NH4]+ 960.83782 331.0
[M+K]+ 981.76716 339.1
[M+H-H2O]+ 925.80126 323.4
[M+HCOO]- 987.80220 325.5
[M+CH3COO]- 1001.8179 324.1
[M+Na-2H]- 963.77867 302.8
[M]+ 942.80345 324.6
[M]- 942.80455 324.6
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.