CID 56937750

1-tridecanoyl-2-(9z,12z-octadecadienoyl)-3-11z-docosenoyl-sn-glycerol

Structural Information

Molecular Formula
C56H102O6
SMILES
CCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C56H102O6/c1-4-7-10-13-16-19-22-24-26-27-28-29-31-32-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-33-30-25-23-20-17-14-11-8-5-2/h17,20,25,27-28,30,53H,4-16,18-19,21-24,26,29,31-52H2,1-3H3/b20-17-,28-27-,30-25-/t53-/m1/s1
InChIKey
JRAUKOWXRAEEAQ-JZSNQHQMSA-N
Compound name
[(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-tridecanoyloxypropyl] (Z)-docos-11-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

870.76764 Da
Monoisotopic Mass

22.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 871.77492 315.8
[M+Na]+ 893.75686 320.4
[M-H]- 869.76036 300.0
[M+NH4]+ 888.80146 323.5
[M+K]+ 909.73080 328.7
[M+H-H2O]+ 853.76490 316.1
[M+HCOO]- 915.76584 312.8
[M+CH3COO]- 929.78149 313.4
[M+Na-2H]- 891.74231 294.5
[M]+ 870.76709 317.1
[M]- 870.76819 317.1
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.