CID 56937591

1-tridecanoyl-2-hexadecanoyl-3-(8z,11z,14z-eicosatrienoyl)-sn-glycerol

Structural Information

Molecular Formula
C52H94O6
SMILES
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC)COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C52H94O6/c1-4-7-10-13-16-19-22-24-25-26-27-29-30-33-36-39-42-45-51(54)57-48-49(47-56-50(53)44-41-38-35-32-21-18-15-12-9-6-3)58-52(55)46-43-40-37-34-31-28-23-20-17-14-11-8-5-2/h16,19,24-25,27,29,49H,4-15,17-18,20-23,26,28,30-48H2,1-3H3/b19-16-,25-24-,29-27-/t49-/m1/s1
InChIKey
GGPCWTZQHIYPOY-KTKJLSGGSA-N
Compound name
[(2R)-2-hexadecanoyloxy-3-tridecanoyloxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

814.705 Da
Monoisotopic Mass

20.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 815.71228 303.7
[M+Na]+ 837.69422 309.0
[M-H]- 813.69772 289.5
[M+NH4]+ 832.73882 311.4
[M+K]+ 853.66816 315.6
[M+H-H2O]+ 797.70226 304.4
[M+HCOO]- 859.70320 302.2
[M+CH3COO]- 873.71885 303.4
[M+Na-2H]- 835.67967 283.9
[M]+ 814.70445 304.7
[M]- 814.70555 304.7
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.