CID 83733

Pentaerythrityl tetracaprate

Structural Information

Molecular Formula
C45H84O8
SMILES
CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)(COC(=O)CCCCCCCCC)COC(=O)CCCCCCCCC
InChI
InChI=1S/C45H84O8/c1-5-9-13-17-21-25-29-33-41(46)50-37-45(38-51-42(47)34-30-26-22-18-14-10-6-2,39-52-43(48)35-31-27-23-19-15-11-7-3)40-53-44(49)36-32-28-24-20-16-12-8-4/h5-40H2,1-4H3
InChIKey
MXNODNKXIIQMMI-UHFFFAOYSA-N
Compound name
[3-decanoyloxy-2,2-bis(decanoyloxymethyl)propyl] decanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

543
Patents

752.61664 Da
Monoisotopic Mass

16.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 753.62392 287.4
[M+Na]+ 775.60586 291.4
[M-H]- 751.60936 278.0
[M+NH4]+ 770.65046 297.7
[M+K]+ 791.57980 297.3
[M+H-H2O]+ 735.61390 287.3
[M+HCOO]- 797.61484 287.6
[M+CH3COO]- 811.63049 290.9
[M+Na-2H]- 773.59131 269.1
[M]+ 752.61609 291.1
[M]- 752.61719 291.1
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