CID 3085441

Trimethylolpropane triisooctanoate

Structural Information

Molecular Formula
C22H42O4
SMILES
CCCCCCCC(=O)OCC(C)(CC)COC(=O)CCCCC(C)C
InChI
InChI=1S/C22H42O4/c1-6-8-9-10-11-15-20(23)25-17-22(5,7-2)18-26-21(24)16-13-12-14-19(3)4/h19H,6-18H2,1-5H3
InChIKey
HYQSRPWWFPRCPW-UHFFFAOYSA-N
Compound name
[2-methyl-2-(6-methylheptanoyloxymethyl)butyl] octanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

52
Patents

370.30832 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.315596 201.1
[M+Na]+ 393.297538 202.2
[M-H]- 369.301044 199.0
[M+NH4]+ 388.342143 205.7
[M+K]+ 409.271478 200.5
[M+H-H2O]+ 353.305580 194.4
[M+HCOO]- 415.306521 210.3
[M+CH3COO]- 429.322171 222.4
[M+Na-2H]- 391.282986 197.2
[M]+ 370.30777142 210.4
[M]- 370.30886858 210.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe