CID 131754931

Tg(15:0/o-18:0/22:1(13z))

Structural Information

Molecular Formula
C58H112O5
SMILES
CCCCCCCCCCCCCCCCCCO[C@@H](COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C58H112O5/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-34-37-40-43-46-49-52-58(60)63-55-56(54-62-57(59)51-48-45-42-39-36-24-21-18-15-12-9-6-3)61-53-50-47-44-41-38-35-33-28-26-23-20-17-14-11-8-5-2/h25,27,56H,4-24,26,28-55H2,1-3H3/b27-25-/t56-/m0/s1
InChIKey
KYOLLWJIHHFROW-WOGGMIHASA-N
Compound name
[(2S)-2-octadecoxy-3-pentadecanoyloxypropyl] (Z)-docos-13-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

888.85095 Da
Monoisotopic Mass

25.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 889.85823 329.0
[M+Na]+ 911.84017 327.7
[M+NH4]+ 906.88477 329.7
[M+K]+ 927.81411 331.8
[M-H]- 887.84367 307.5
[M+Na-2H]- 909.82562 321.2
[M]+ 888.85040 323.9
[M]- 888.85150 323.9
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.