CID 82710

Nonanoic acid, 1,1'-(2-methyl-2-(((1-oxononyl)oxy)methyl)-1,3-propanediyl) ester

Structural Information

Molecular Formula
C32H60O6
SMILES
CCCCCCCCC(=O)OCC(C)(COC(=O)CCCCCCCC)COC(=O)CCCCCCCC
InChI
InChI=1S/C32H60O6/c1-5-8-11-14-17-20-23-29(33)36-26-32(4,27-37-30(34)24-21-18-15-12-9-6-2)28-38-31(35)25-22-19-16-13-10-7-3/h5-28H2,1-4H3
InChIKey
JMYBRXSQFQZFFB-UHFFFAOYSA-N
Compound name
[2-methyl-3-nonanoyloxy-2-(nonanoyloxymethyl)propyl] nonanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

540.43896 Da
Monoisotopic Mass

11.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.44624 239.6
[M+Na]+ 563.42818 245.7
[M-H]- 539.43168 231.5
[M+NH4]+ 558.47278 246.6
[M+K]+ 579.40212 246.5
[M+H-H2O]+ 523.43622 240.0
[M+HCOO]- 585.43716 246.6
[M+CH3COO]- 599.45281 253.3
[M+Na-2H]- 561.41363 226.4
[M]+ 540.43841 242.3
[M]- 540.43951 242.3
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

patents stripe