CID 56936978

Tg(43:2)

Structural Information

Molecular Formula
C46H84O6
SMILES
CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C46H84O6/c1-4-7-10-13-16-19-21-22-23-24-25-28-30-33-36-39-45(48)51-42-43(41-50-44(47)38-35-32-29-26-18-15-12-9-6-3)52-46(49)40-37-34-31-27-20-17-14-11-8-5-2/h16,19,22-23,43H,4-15,17-18,20-21,24-42H2,1-3H3/b19-16-,23-22-/t43-/m1/s1
InChIKey
KBGGJQHFKIJGFC-JPHQBPBHSA-N
Compound name
[(2R)-3-dodecanoyloxy-2-tridecanoyloxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

732.6268 Da
Monoisotopic Mass

17.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 733.63408 286.9
[M+Na]+ 755.61602 292.6
[M-H]- 731.61952 274.1
[M+NH4]+ 750.66062 294.4
[M+K]+ 771.58996 297.2
[M+H-H2O]+ 715.62406 288.1
[M+HCOO]- 777.62500 286.8
[M+CH3COO]- 791.64065 289.0
[M+Na-2H]- 753.60147 268.9
[M]+ 732.62625 287.7
[M]- 732.62735 287.7
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.