CID 131804959

Tg(i-13:0/i-12:0/i-14:0)

Structural Information

Molecular Formula
C42H80O6
SMILES
CC(C)CCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)C
InChI
InChI=1S/C42H80O6/c1-36(2)28-22-16-10-7-8-12-19-25-31-40(43)46-34-39(48-42(45)33-27-21-15-14-18-24-30-38(5)6)35-47-41(44)32-26-20-13-9-11-17-23-29-37(3)4/h36-39H,7-35H2,1-6H3/t39-/m1/s1
InChIKey
NYUAFPFYPSSSLI-LDLOPFEMSA-N
Compound name
[(2R)-3-(11-methyldodecanoyloxy)-2-(10-methylundecanoyloxy)propyl] 12-methyltridecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

680.5955 Da
Monoisotopic Mass

16.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 681.60278 284.1
[M+Na]+ 703.58472 283.8
[M+NH4]+ 698.62932 289.1
[M+K]+ 719.55866 285.4
[M-H]- 679.58822 273.1
[M+Na-2H]- 701.57017 282.4
[M]+ 680.59495 281.9
[M]- 680.59605 281.9
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.