CID 56938078

1-tetradecanoyl-2-heptadecanoyl-3-docosanoyl-sn-glycerol

Structural Information

Molecular Formula
C56H108O6
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC
InChI
InChI=1S/C56H108O6/c1-4-7-10-13-16-19-22-24-26-27-28-29-30-32-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-33-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-31-25-23-20-17-14-11-8-5-2/h53H,4-52H2,1-3H3/t53-/m1/s1
InChIKey
SPIDUHVDIQKDEM-IONAWPRUSA-N
Compound name
[(2R)-2-heptadecanoyloxy-3-tetradecanoyloxypropyl] docosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

876.8146 Da
Monoisotopic Mass

24.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 877.82188 326.8
[M+Na]+ 899.80382 325.3
[M+NH4]+ 894.84842 328.9
[M+K]+ 915.77776 329.4
[M-H]- 875.80732 307.6
[M+Na-2H]- 897.78927 319.8
[M]+ 876.81405 322.4
[M]- 876.81515 322.4
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.