CID 56938382

1-(9z-tetradecenoyl)-2-pentadecanoyl-3-docosanoyl-sn-glycerol

Structural Information

Molecular Formula
C54H102O6
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCC)OC(=O)CCCCCCCCCCCCCC
InChI
InChI=1S/C54H102O6/c1-4-7-10-13-16-19-22-24-25-26-27-28-29-30-33-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-31-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-32-23-20-17-14-11-8-5-2/h15,18,51H,4-14,16-17,19-50H2,1-3H3/b18-15-/t51-/m1/s1
InChIKey
DZWUIBOQQCZJFO-WAEMFQRBSA-N
Compound name
[(2S)-2-pentadecanoyloxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] docosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

846.76764 Da
Monoisotopic Mass

22.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 847.77492 318.8
[M+Na]+ 869.75686 317.9
[M+NH4]+ 864.80146 321.0
[M+K]+ 885.73080 321.5
[M-H]- 845.76036 301.0
[M+Na-2H]- 867.74231 312.8
[M]+ 846.76709 314.9
[M]- 846.76819 314.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.