CID 9546494

Tg(21:0/22:2/22:5)[iso6]

Structural Information

Molecular Formula
C68H118O6
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C68H118O6/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/h7,10,16-17,19-20,25-26,28-29,34,37,43,46,65H,4-6,8-9,11-15,18,21-24,27,30-33,35-36,38-42,44-45,47-64H2,1-3H3/b10-7-,19-16-,20-17-,28-25-,29-26-,37-34-,46-43-/t65-/m1/s1
InChIKey
PVDJHSRUKLPRFW-ADHVQTKHSA-N
Compound name
[(2R)-1-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-henicosanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1030.8928 Da
Monoisotopic Mass

25.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1031.9001 341.8
[M+Na]+ 1053.8820 347.0
[M-H]- 1029.8855 325.1
[M+NH4]+ 1048.9266 350.7
[M+K]+ 1069.8560 358.2
[M+H-H2O]+ 1013.8901 341.4
[M+HCOO]- 1075.8910 338.1
[M+CH3COO]- 1089.9067 338.5
[M+Na-2H]- 1051.8675 318.6
[M]+ 1030.8923 344.1
[M]- 1030.8933 344.1
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.