CID 56937019

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

Structural Information

Molecular Formula
C49H84O6
SMILES
CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C49H84O6/c1-4-7-10-13-16-19-21-22-23-24-25-26-28-30-33-36-39-42-48(51)54-45-46(44-53-47(50)41-38-35-32-29-18-15-12-9-6-3)55-49(52)43-40-37-34-31-27-20-17-14-11-8-5-2/h7,10,16,19,22-23,25-26,30,33,46H,4-6,8-9,11-15,17-18,20-21,24,27-29,31-32,34-45H2,1-3H3/b10-7-,19-16-,23-22-,26-25-,33-30-/t46-/m1/s1
InChIKey
JKZGCBZLZOFEDQ-KSPCUJJMSA-N
Compound name
[(2R)-3-dodecanoyloxy-2-tetradecanoyloxypropyl] (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

768.6268 Da
Monoisotopic Mass

17.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 769.63408 290.7
[M+Na]+ 791.61602 297.7
[M-H]- 767.61952 279.2
[M+NH4]+ 786.66062 299.1
[M+K]+ 807.58996 302.2
[M+H-H2O]+ 751.62406 291.8
[M+HCOO]- 813.62500 292.0
[M+CH3COO]- 827.64065 293.5
[M+Na-2H]- 789.60147 273.1
[M]+ 768.62625 291.1
[M]- 768.62735 291.1
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.