CID 131772984

Tg(21:0/a-13:0/13:0)[rac]

Structural Information

Molecular Formula
C50H96O6
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCC(C)CC
InChI
InChI=1S/C50H96O6/c1-5-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-34-38-42-49(52)55-45-47(56-50(53)43-39-35-31-30-32-36-40-46(4)7-3)44-54-48(51)41-37-33-28-26-17-15-13-11-9-6-2/h46-47H,5-45H2,1-4H3/t46?,47-/m1/s1
InChIKey
HIJAYUYYQSHBLM-PRCKHXDNSA-N
Compound name
[(2R)-2-(10-methyldodecanoyloxy)-3-tridecanoyloxypropyl] henicosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

792.7207 Da
Monoisotopic Mass

21.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 793.72798 309.0
[M+Na]+ 815.70992 308.0
[M+NH4]+ 810.75452 312.1
[M+K]+ 831.68386 311.0
[M-H]- 791.71342 292.9
[M+Na-2H]- 813.69537 304.1
[M]+ 792.72015 305.4
[M]- 792.72125 305.4
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.