CID 131804013

Tg(i-12:0/i-18:0/a-15:0)[rac]

Structural Information

Molecular Formula
C48H92O6
SMILES
CCC(C)CCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCC(C)C
InChI
InChI=1S/C48H92O6/c1-7-44(6)36-30-24-17-14-15-18-25-31-37-46(49)52-40-45(41-53-47(50)38-32-26-21-20-23-29-35-43(4)5)54-48(51)39-33-27-19-13-11-9-8-10-12-16-22-28-34-42(2)3/h42-45H,7-41H2,1-6H3/t44?,45-/m1/s1
InChIKey
KWMFDPCAZBRYTF-BWSSJUFOSA-N
Compound name
[(2R)-1-(12-methyltetradecanoyloxy)-3-(10-methylundecanoyloxy)propan-2-yl] 16-methylheptadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

764.6894 Da
Monoisotopic Mass

19.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 765.69668 304.0
[M+Na]+ 787.67862 303.1
[M+NH4]+ 782.72322 308.8
[M+K]+ 803.65256 305.8
[M-H]- 763.68212 291.0
[M+Na-2H]- 785.66407 300.3
[M]+ 764.68885 301.3
[M]- 764.68995 301.3
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.