CID 56936988

Tg(12:0/13:0/20:4(5z,8z,11z,14z))[iso6]

Structural Information

Molecular Formula
C48H84O6
SMILES
CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C48H84O6/c1-4-7-10-13-16-19-21-22-23-24-25-26-27-30-32-35-38-41-47(50)53-44-45(43-52-46(49)40-37-34-31-28-18-15-12-9-6-3)54-48(51)42-39-36-33-29-20-17-14-11-8-5-2/h16,19,22-23,25-26,30,32,45H,4-15,17-18,20-21,24,27-29,31,33-44H2,1-3H3/b19-16-,23-22-,26-25-,32-30-/t45-/m1/s1
InChIKey
ZWSUWNPSEQZRLY-ZFTUQLTCSA-N
Compound name
[(2R)-3-dodecanoyloxy-2-tridecanoyloxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

756.6268 Da
Monoisotopic Mass

17.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 757.63408 289.4
[M+Na]+ 779.61602 296.0
[M-H]- 755.61952 277.4
[M+NH4]+ 774.66062 297.5
[M+K]+ 795.58996 300.5
[M+H-H2O]+ 739.62406 290.5
[M+HCOO]- 801.62500 290.2
[M+CH3COO]- 815.64065 292.0
[M+Na-2H]- 777.60147 271.6
[M]+ 756.62625 289.9
[M]- 756.62735 289.9
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.