CID 131753439

Tg(14:0/14:1(9z)/20:5(5z,8z,11z,14z,17z))

Structural Information

Molecular Formula
C51H86O6
SMILES
CCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCC/C=C\CCCC
InChI
InChI=1S/C51H86O6/c1-4-7-10-13-16-19-22-23-24-25-26-27-30-32-35-38-41-44-50(53)56-47-48(57-51(54)45-42-39-36-33-29-21-18-15-12-9-6-3)46-55-49(52)43-40-37-34-31-28-20-17-14-11-8-5-2/h7,10,15-16,18-19,23-24,26-27,32,35,48H,4-6,8-9,11-14,17,20-22,25,28-31,33-34,36-47H2,1-3H3/b10-7-,18-15-,19-16-,24-23-,27-26-,35-32-/t48-/m0/s1
InChIKey
WOYRUXYDRLPFQW-ODURFBMWSA-N
Compound name
[(2S)-3-tetradecanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

794.64246 Da
Monoisotopic Mass

17.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 795.64974 299.4
[M+Na]+ 817.63168 301.1
[M+NH4]+ 812.67628 301.6
[M+K]+ 833.60562 303.5
[M-H]- 793.63518 286.4
[M+Na-2H]- 815.61713 296.5
[M]+ 794.64191 297.1
[M]- 794.64301 297.1
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.