CID 56938745

1-(9z-tetradecenoyl)-2-heneicosanoyl-3-(4z,7z,10z,13z,16z,19z-docosahexaenoyl)-sn-glycerol

Structural Information

Molecular Formula
C60H102O6
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C60H102O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-33-35-38-41-44-47-50-53-59(62)65-56-57(55-64-58(61)52-49-46-43-40-37-21-18-15-12-9-6-3)66-60(63)54-51-48-45-42-39-36-34-31-29-27-25-23-20-17-14-11-8-5-2/h7,10,15-16,18-19,24,26,30,32,35,38,44,47,57H,4-6,8-9,11-14,17,20-23,25,27-29,31,33-34,36-37,39-43,45-46,48-56H2,1-3H3/b10-7-,18-15-,19-16-,26-24-,32-30-,38-35-,47-44-/t57-/m1/s1
InChIKey
IOWQZBUZHYFKLJ-NILABPNTSA-N
Compound name
[(2R)-2-henicosanoyloxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

918.76764 Da
Monoisotopic Mass

21.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 919.77492 320.0
[M+Na]+ 941.75686 326.4
[M-H]- 917.76036 306.1
[M+NH4]+ 936.80146 328.9
[M+K]+ 957.73080 334.4
[M+H-H2O]+ 901.76490 320.1
[M+HCOO]- 963.76584 319.0
[M+CH3COO]- 977.78149 319.3
[M+Na-2H]- 939.74231 299.3
[M]+ 918.76709 321.0
[M]- 918.76819 321.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.