CID 9546535

Tg(21:0/22:5/22:6)[iso6]

Structural Information

Molecular Formula
C68H110O6
SMILES
CCCCCCCCCCCCCCCCCCCCC(=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)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C68H110O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-67(70)73-64-65(63-72-66(69)60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)74-68(71)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,25-26,28-29,34-35,37-38,43-44,46-47,52,55,65H,4-6,9,12-15,18,21-24,27,30-33,36,39-42,45,48-51,53-54,56-64H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,28-25-,29-26-,37-34-,38-35-,46-43-,47-44-,55-52-/t65-/m1/s1
InChIKey
ANLBHJBOILIBGR-MYYBRQSMSA-N
Compound name
[(2R)-1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-henicosanoyloxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1022.83026 Da
Monoisotopic Mass

23.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1023.8375 335.5
[M+Na]+ 1045.8195 343.2
[M-H]- 1021.8230 322.1
[M+NH4]+ 1040.8641 345.7
[M+K]+ 1061.7934 352.4
[M+H-H2O]+ 1005.8275 335.3
[M+HCOO]- 1067.8285 335.2
[M+CH3COO]- 1081.8441 334.9
[M+Na-2H]- 1043.8049 314.2
[M]+ 1022.8297 337.0
[M]- 1022.8308 337.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.