CID 131816113

Tg(18:0/12:0/19:0)

Structural Information

Molecular Formula
C52H100O6
SMILES
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC
InChI
InChI=1S/C52H100O6/c1-4-7-10-13-16-19-21-23-25-27-29-31-34-36-39-42-45-51(54)57-48-49(58-52(55)46-43-40-37-32-18-15-12-9-6-3)47-56-50(53)44-41-38-35-33-30-28-26-24-22-20-17-14-11-8-5-2/h49H,4-48H2,1-3H3/t49-/m0/s1
InChIKey
BTPXDTAZLSYVJF-GGCSAXROSA-N
Compound name
[(2S)-2-dodecanoyloxy-3-octadecanoyloxypropyl] nonadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

820.752 Da
Monoisotopic Mass

22.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 821.75928 314.5
[M+Na]+ 843.74122 313.3
[M+NH4]+ 838.78582 316.7
[M+K]+ 859.71516 316.6
[M-H]- 819.74472 296.6
[M+Na-2H]- 841.72667 308.7
[M]+ 820.75145 310.4
[M]- 820.75255 310.4
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.