CID 131765425

Tracylglycerol(22:4/20:5/22:6)

Structural Information

Molecular Formula
C67H100O6
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=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)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C67H100O6/c1-4-7-10-13-16-19-22-25-28-31-33-36-38-41-44-47-50-53-56-59-65(68)71-62-64(73-67(70)61-58-55-52-49-46-43-40-35-30-27-24-21-18-15-12-9-6-3)63-72-66(69)60-57-54-51-48-45-42-39-37-34-32-29-26-23-20-17-14-11-8-5-2/h7,9-10,12,16-21,25-30,33-34,36-37,40-45,49-50,52-53,64H,4-6,8,11,13-15,22-24,31-32,35,38-39,46-48,51,54-63H2,1-3H3/b10-7-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,36-33-,37-34-,43-40-,44-41-,45-42-,52-49-,53-50-/t64-/m1/s1
InChIKey
GJJCXGCQKGYPEX-NASSWKIWSA-N
Compound name
[(2S)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1000.752 Da
Monoisotopic Mass

19.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1001.7593 328.3
[M+Na]+ 1023.7412 338.4
[M-H]- 999.74472 318.5
[M+NH4]+ 1018.7858 339.7
[M+K]+ 1039.7152 345.3
[M+H-H2O]+ 983.74926 328.2
[M+HCOO]- 1045.7502 331.5
[M+CH3COO]- 1059.7659 328.7
[M+Na-2H]- 1021.7267 309.0
[M]+ 1000.7515 328.6
[M]- 1000.7525 328.6
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.