CID 131803003

Tg(i-12:0/8:0/12:0)

Structural Information

Molecular Formula
C35H66O6
SMILES
CCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCC
InChI
InChI=1S/C35H66O6/c1-5-7-9-11-12-13-14-19-22-26-33(36)39-29-32(41-35(38)28-24-17-10-8-6-2)30-40-34(37)27-23-20-16-15-18-21-25-31(3)4/h31-32H,5-30H2,1-4H3/t32-/m1/s1
InChIKey
XDJHUNRFQNTJEJ-JGCGQSQUSA-N
Compound name
[(2R)-3-(10-methylundecanoyloxy)-2-octanoyloxypropyl] dodecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

582.48596 Da
Monoisotopic Mass

13.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.49324 253.8
[M+Na]+ 605.47518 260.6
[M-H]- 581.47868 245.0
[M+NH4]+ 600.51978 262.4
[M+K]+ 621.44912 262.3
[M+H-H2O]+ 565.48322 256.7
[M+HCOO]- 627.48416 253.9
[M+CH3COO]- 641.49981 262.5
[M+Na-2H]- 603.46063 240.0
[M]+ 582.48541 255.1
[M]- 582.48651 255.1
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.