CID 56937780

1-tridecanoyl-2-(9z,12z,15z-octadecatrienoyl)-3-(8z,11z,14z-eicosatrienoyl)-sn-glycerol

Structural Information

Molecular Formula
C54H92O6
SMILES
CCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C54H92O6/c1-4-7-10-13-16-19-22-24-26-27-29-30-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-31-28-25-23-20-17-14-11-8-5-2/h8,11,16-17,19-20,24-26,28-30,51H,4-7,9-10,12-15,18,21-23,27,31-50H2,1-3H3/b11-8-,19-16-,20-17-,26-24-,28-25-,30-29-/t51-/m1/s1
InChIKey
PCQAQXVWIFFKQS-RWMZTVCGSA-N
Compound name
[(2R)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-tridecanoyloxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

836.6894 Da
Monoisotopic Mass

19.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 837.69668 304.2
[M+Na]+ 859.67862 311.0
[M-H]- 835.68212 291.7
[M+NH4]+ 854.72322 312.9
[M+K]+ 875.65256 317.0
[M+H-H2O]+ 819.68666 304.9
[M+HCOO]- 881.68760 304.5
[M+CH3COO]- 895.70325 305.3
[M+Na-2H]- 857.66407 285.2
[M]+ 836.68885 304.8
[M]- 836.68995 304.8
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.