CID 131771429

Tg(i-20:0/8:0/8:0)

Structural Information

Molecular Formula
C39H74O6
SMILES
CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCC
InChI
InChI=1S/C39H74O6/c1-5-7-9-21-26-30-37(40)43-33-36(45-39(42)32-28-22-10-8-6-2)34-44-38(41)31-27-24-20-18-16-14-12-11-13-15-17-19-23-25-29-35(3)4/h35-36H,5-34H2,1-4H3/t36-/m1/s1
InChIKey
YJPNGJICNIOOEC-PSXMRANNSA-N
Compound name
[(2R)-2,3-di(octanoyloxy)propyl] 18-methylnonadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

638.5485 Da
Monoisotopic Mass

15.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.555776 267.5
[M+Na]+ 661.537718 273.6
[M-H]- 637.541224 257.1
[M+NH4]+ 656.582323 276.0
[M+K]+ 677.511658 276.9
[M+H-H2O]+ 621.545760 269.9
[M+HCOO]- 683.546701 265.9
[M+CH3COO]- 697.562351 273.4
[M+Na-2H]- 659.523166 252.0
[M]+ 638.54795142 268.7
[M]- 638.54904858 268.7
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.