CID 131758747

Tg(14:1(9z)/14:1(9z)/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C53H86O6
SMILES
CCCC/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCC/C=C\CCCC
InChI
InChI=1S/C53H86O6/c1-4-7-10-13-16-19-22-23-24-25-26-27-28-29-32-34-37-40-43-46-52(55)58-49-50(59-53(56)47-44-41-38-35-31-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-20-17-14-11-8-5-2/h7,10,14-19,23-24,26-27,29,32,37,40,50H,4-6,8-9,11-13,20-22,25,28,30-31,33-36,38-39,41-49H2,1-3H3/b10-7-,17-14-,18-15-,19-16-,24-23-,27-26-,32-29-,40-37-/t50-/m0/s1
InChIKey
VGPMISGKLJTBSF-JVORSNOVSA-N
Compound name
[(2S)-2,3-bis[[(Z)-tetradec-9-enoyl]oxy]propyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

818.64246 Da
Monoisotopic Mass

17.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 819.64974 298.0
[M+Na]+ 841.63168 306.2
[M-H]- 817.63518 287.5
[M+NH4]+ 836.67628 307.3
[M+K]+ 857.60562 310.8
[M+H-H2O]+ 801.63972 298.8
[M+HCOO]- 863.64066 300.4
[M+CH3COO]- 877.65631 300.6
[M+Na-2H]- 839.61713 280.3
[M]+ 818.64191 298.1
[M]- 818.64301 298.1
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.