CID 17907846

Pentaerythrityl tetraisononanoate

Structural Information

Molecular Formula
C41H76O8
SMILES
CC(C)CCCCCC(=O)OCC(COC(=O)CCCCCC(C)C)(COC(=O)CCCCCC(C)C)COC(=O)CCCCCC(C)C
InChI
InChI=1S/C41H76O8/c1-33(2)21-13-9-17-25-37(42)46-29-41(30-47-38(43)26-18-10-14-22-34(3)4,31-48-39(44)27-19-11-15-23-35(5)6)32-49-40(45)28-20-12-16-24-36(7)8/h33-36H,9-32H2,1-8H3
InChIKey
PPKAGMLCLQWXJX-UHFFFAOYSA-N
Compound name
[3-(7-methyloctanoyloxy)-2,2-bis(7-methyloctanoyloxymethyl)propyl] 7-methyloctanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2472
Patents

696.554 Da
Monoisotopic Mass

12.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 697.56128 278.9
[M+Na]+ 719.54322 278.8
[M+NH4]+ 714.58782 286.8
[M+K]+ 735.51716 280.0
[M-H]- 695.54672 272.0
[M+Na-2H]- 717.52867 278.9
[M]+ 696.55345 278.2
[M]- 696.55455 278.2
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