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
4
Annotation Hits

1
References

5260
Patents

640.4914 Da
Monoisotopic Mass

11.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.498676 260.9
[M+Na]+ 663.480618 266.2
[M-H]- 639.484124 254.5
[M+NH4]+ 658.525223 271.3
[M+K]+ 679.454558 268.9
[M+H-H2O]+ 623.488660 261.6
[M+HCOO]- 685.489601 264.2
[M+CH3COO]- 699.505251 269.8
[M+Na-2H]- 661.466066 245.8
[M]+ 640.49085142 264.1
[M]- 640.49194858 264.1
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