CID 131755520

Tg(16:0/22:5(4z,7z,10z,13z,16z)/22:2(13z,16z))

Structural Information

Molecular Formula
C63H108O6
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C63H108O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-38-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-37-24-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-39-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-28,32,34,39,42,48,51,60H,4-15,18,21-24,29-31,33,35-38,40-41,43-47,49-50,52-59H2,1-3H3/b19-16-,20-17-,27-25-,28-26-,34-32-,42-39-,51-48-/t60-/m0/s1
InChIKey
BQKCDBPZPOHJKK-MZRCHLELSA-N
Compound name
[(2S)-2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-hexadecanoyloxypropyl] (13Z,16Z)-docosa-13,16-dienoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

960.8146 Da
Monoisotopic Mass

23.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 961.82188 328.3
[M+Na]+ 983.80382 334.3
[M-H]- 959.80732 313.4
[M+NH4]+ 978.84842 337.3
[M+K]+ 999.77776 343.5
[M+H-H2O]+ 943.81186 328.3
[M+HCOO]- 1005.8128 326.3
[M+CH3COO]- 1019.8285 326.7
[M+Na-2H]- 981.78927 306.7
[M]+ 960.81405 329.8
[M]- 960.81515 329.8
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.