CID 13751601

Pentaerythritol, tetraisooctanoate

Structural Information

Molecular Formula
C37H68O8
SMILES
CC(C)CCCCC(=O)OCC(COC(=O)CCCCC(C)C)(COC(=O)CCCCC(C)C)COC(=O)CCCCC(C)C
InChI
InChI=1S/C37H68O8/c1-29(2)17-9-13-21-33(38)42-25-37(26-43-34(39)22-14-10-18-30(3)4,27-44-35(40)23-15-11-19-31(5)6)28-45-36(41)24-16-12-20-32(7)8/h29-32H,9-28H2,1-8H3
InChIKey
DZNXEEXXLNHHJG-UHFFFAOYSA-N
Compound name
[3-(6-methylheptanoyloxy)-2,2-bis(6-methylheptanoyloxymethyl)propyl] 6-methylheptanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

640.4914 Da
Monoisotopic Mass

10.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.49868 265.1
[M+Na]+ 663.48062 265.3
[M+NH4]+ 658.52522 273.1
[M+K]+ 679.45456 265.9
[M-H]- 639.48412 259.5
[M+Na-2H]- 661.46607 266.4
[M]+ 640.49085 264.6
[M]- 640.49195 264.6
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