CID 131754036

Tg(14:0/22:5(7z,10z,13z,16z,19z)/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C61H96O6
SMILES
CCCCCCCCCCCCCC(=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/C61H96O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-34-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-35-33-31-29-27-25-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,24-27,30-33,36-37,39-40,45,48,58H,4-6,9,12-15,18,21-23,28-29,34-35,38,41-44,46-47,49-57H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,26-24-,27-25-,32-30-,33-31-,39-36-,40-37-,48-45-/t58-/m0/s1
InChIKey
KRMCNOVCWGWYHP-CMNCQYTJSA-N
Compound name
[(2S)-1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-tetradecanoyloxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

924.7207 Da
Monoisotopic Mass

19.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 925.72798 316.8
[M+Na]+ 947.70992 325.5
[M-H]- 923.71342 305.9
[M+NH4]+ 942.75452 327.0
[M+K]+ 963.68386 331.9
[M+H-H2O]+ 907.71796 317.1
[M+HCOO]- 969.71890 318.8
[M+CH3COO]- 983.73455 317.8
[M+Na-2H]- 945.69537 297.7
[M]+ 924.72015 317.1
[M]- 924.72125 317.1
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.