CID 131754044

Tracylglycerol(14:0/22:6/14:1)

Structural Information

Molecular Formula
C53H88O6
SMILES
CCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCC)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C53H88O6/c1-4-7-10-13-16-19-22-23-24-25-26-27-28-29-32-35-38-41-44-47-53(56)59-50(48-57-51(54)45-42-39-36-33-30-20-17-14-11-8-5-2)49-58-52(55)46-43-40-37-34-31-21-18-15-12-9-6-3/h7,10,14,16-17,19,23-24,26-27,29,32,38,41,50H,4-6,8-9,11-13,15,18,20-22,25,28,30-31,33-37,39-40,42-49H2,1-3H3/b10-7-,17-14-,19-16-,24-23-,27-26-,32-29-,41-38-/t50-/m1/s1
InChIKey
JARRLICZSYNRIF-YDMPNWPSSA-N
Compound name
[(2S)-1-tetradecanoyloxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

820.6581 Da
Monoisotopic Mass

17.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 821.66538 299.6
[M+Na]+ 843.64732 307.1
[M-H]- 819.65082 288.2
[M+NH4]+ 838.69192 308.6
[M+K]+ 859.62126 312.3
[M+H-H2O]+ 803.65536 300.3
[M+HCOO]- 865.65630 301.1
[M+CH3COO]- 879.67195 301.7
[M+Na-2H]- 841.63277 281.4
[M]+ 820.65755 299.8
[M]- 820.65865 299.8
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.