CID 131778334

Tg(8:0/8:0/i-13:0)

Structural Information

Molecular Formula
C32H60O6
SMILES
CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCC
InChI
InChI=1S/C32H60O6/c1-5-7-9-14-19-23-30(33)36-26-29(38-32(35)25-21-15-10-8-6-2)27-37-31(34)24-20-17-13-11-12-16-18-22-28(3)4/h28-29H,5-27H2,1-4H3/t29-/m0/s1
InChIKey
OQNUJPBDBZJLKB-LJAQVGFWSA-N
Compound name
[(2S)-2,3-di(octanoyloxy)propyl] 11-methyldodecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

540.43896 Da
Monoisotopic Mass

11.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.44624 243.4
[M+Na]+ 563.42818 250.7
[M-H]- 539.43168 235.7
[M+NH4]+ 558.47278 252.0
[M+K]+ 579.40212 251.1
[M+H-H2O]+ 523.43622 246.6
[M+HCOO]- 585.43716 244.6
[M+CH3COO]- 599.45281 254.3
[M+Na-2H]- 561.41363 230.9
[M]+ 540.43841 244.7
[M]- 540.43951 244.7
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.