CID 131756382

Tg(18:0/20:5(5z,8z,11z,14z,17z)/22:1(13z))

Structural Information

Molecular Formula
C63H110O6
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C63H110O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-35-38-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-39-36-32-29-26-23-20-17-14-11-8-5-2/h8,11,17,20,25-26,28-29,36,39,45,48,60H,4-7,9-10,12-16,18-19,21-24,27,30-35,37-38,40-44,46-47,49-59H2,1-3H3/b11-8-,20-17-,28-25-,29-26-,39-36-,48-45-/t60-/m0/s1
InChIKey
BHSZPPTYGRFCSI-AWMQCPORSA-N
Compound name
[(2S)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-octadecanoyloxypropyl] (Z)-docos-13-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

962.83026 Da
Monoisotopic Mass

23.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 963.83754 337.7
[M+Na]+ 985.81948 338.3
[M+NH4]+ 980.86408 339.6
[M+K]+ 1001.7934 342.9
[M-H]- 961.82298 320.9
[M+Na-2H]- 983.80493 331.1
[M]+ 962.82971 334.6
[M]- 962.83081 334.6
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.