CID 56936451

1,2-didodecanoyl-3-(5z,8z,11z,14z,17z-eicosapentaenoyl)-sn-glycerol

Structural Information

Molecular Formula
C47H80O6
SMILES
CCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCCCCC
InChI
InChI=1S/C47H80O6/c1-4-7-10-13-16-19-20-21-22-23-24-25-26-29-31-34-37-40-46(49)52-43-44(53-47(50)41-38-35-32-28-18-15-12-9-6-3)42-51-45(48)39-36-33-30-27-17-14-11-8-5-2/h7,10,16,19,21-22,24-25,29,31,44H,4-6,8-9,11-15,17-18,20,23,26-28,30,32-43H2,1-3H3/b10-7-,19-16-,22-21-,25-24-,31-29-/t44-/m1/s1
InChIKey
OLNBPSXHRNYZOP-TZYMWGCQSA-N
Compound name
[(2R)-2,3-di(dodecanoyloxy)propyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

740.5955 Da
Monoisotopic Mass

16.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 741.60278 284.5
[M+Na]+ 763.58472 291.8
[M-H]- 739.58822 273.7
[M+NH4]+ 758.62932 292.9
[M+K]+ 779.55866 295.4
[M+H-H2O]+ 723.59276 285.7
[M+HCOO]- 785.59370 286.5
[M+CH3COO]- 799.60935 288.2
[M+Na-2H]- 761.57017 267.6
[M]+ 740.59495 284.7
[M]- 740.59605 284.7
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.