CID 131758814

Tg(14:1(9z)/18:1(9z)/20:5(5z,8z,11z,14z,17z))

Structural Information

Molecular Formula
C55H92O6
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCC/C=C\CCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C55H92O6/c1-4-7-10-13-16-19-22-24-26-27-29-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-25-23-20-17-14-11-8-5-2/h7,10,15-16,18-19,24-26,28-30,36,39,52H,4-6,8-9,11-14,17,20-23,27,31-35,37-38,40-51H2,1-3H3/b10-7-,18-15-,19-16-,26-24-,28-25-,30-29-,39-36-/t52-/m0/s1
InChIKey
VWCPIASDXDUAGK-VGLSHPJTSA-N
Compound name
[(2S)-2-[(Z)-octadec-9-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

848.6894 Da
Monoisotopic Mass

18.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 849.69668 305.5
[M+Na]+ 871.67862 312.8
[M-H]- 847.68212 293.5
[M+NH4]+ 866.72322 314.5
[M+K]+ 887.65256 318.7
[M+H-H2O]+ 831.68666 306.1
[M+HCOO]- 893.68760 306.3
[M+CH3COO]- 907.70325 306.8
[M+Na-2H]- 869.66407 286.6
[M]+ 848.68885 306.0
[M]- 848.68995 306.0
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.