CID 76366

Pentaerythritol tetracaprylate

Structural Information

Molecular Formula
C37H68O8
SMILES
CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)(COC(=O)CCCCCCC)COC(=O)CCCCCCC
InChI
InChI=1S/C37H68O8/c1-5-9-13-17-21-25-33(38)42-29-37(30-43-34(39)26-22-18-14-10-6-2,31-44-35(40)27-23-19-15-11-7-3)32-45-36(41)28-24-20-16-12-8-4/h5-32H2,1-4H3
InChIKey
CFRNDJFRRKMHTL-UHFFFAOYSA-N
Compound name
[3-octanoyloxy-2,2-bis(octanoyloxymethyl)propyl] octanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

4877
Patents

640.4914 Da
Monoisotopic Mass

11.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.49868 263.8
[M+Na]+ 663.48062 264.1
[M+NH4]+ 658.52522 268.5
[M+K]+ 679.45456 264.2
[M-H]- 639.48412 253.3
[M+Na-2H]- 661.46607 263.8
[M]+ 640.49085 261.7
[M]- 640.49195 261.7
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