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

27
Patents

370.30832 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.31560 201.1
[M+Na]+ 393.29754 202.2
[M-H]- 369.30104 199.0
[M+NH4]+ 388.34214 205.7
[M+K]+ 409.27148 200.5
[M+H-H2O]+ 353.30558 194.4
[M+HCOO]- 415.30652 210.3
[M+CH3COO]- 429.32217 222.4
[M+Na-2H]- 391.28299 197.2
[M]+ 370.30777 210.4
[M]- 370.30887 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