CID 56936996

1-dodecanoyl-2-tridecanoyl-3-(7z,10z,13z,16z,19z-docosapentaenoyl)-sn-glycerol

Structural Information

Molecular Formula
C50H86O6
SMILES
CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C50H86O6/c1-4-7-10-13-16-19-21-22-23-24-25-26-27-28-29-32-34-37-40-43-49(52)55-46-47(45-54-48(51)42-39-36-33-30-18-15-12-9-6-3)56-50(53)44-41-38-35-31-20-17-14-11-8-5-2/h7,10,16,19,22-23,25-26,28-29,47H,4-6,8-9,11-15,17-18,20-21,24,27,30-46H2,1-3H3/b10-7-,19-16-,23-22-,26-25-,29-28-/t47-/m1/s1
InChIKey
CXLWEDBQJPQFMF-NNOSTPNLSA-N
Compound name
[(2R)-3-dodecanoyloxy-2-tridecanoyloxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

782.64246 Da
Monoisotopic Mass

17.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 783.64974 293.8
[M+Na]+ 805.63168 300.7
[M-H]- 781.63518 281.9
[M+NH4]+ 800.67628 302.2
[M+K]+ 821.60562 305.5
[M+H-H2O]+ 765.63972 294.8
[M+HCOO]- 827.64066 294.8
[M+CH3COO]- 841.65631 296.1
[M+Na-2H]- 803.61713 275.8
[M]+ 782.64191 294.2
[M]- 782.64301 294.2
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.