CID 105856

Pentaerythritol trilaurate

Structural Information

Molecular Formula
C41H78O7
SMILES
CCCCCCCCCCCC(=O)OCC(CO)(COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCC
InChI
InChI=1S/C41H78O7/c1-4-7-10-13-16-19-22-25-28-31-38(43)46-35-41(34-42,36-47-39(44)32-29-26-23-20-17-14-11-8-5-2)37-48-40(45)33-30-27-24-21-18-15-12-9-6-3/h42H,4-37H2,1-3H3
InChIKey
CYCUQBHCRPDWQM-UHFFFAOYSA-N
Compound name
[2,2-bis(dodecanoyloxymethyl)-3-hydroxypropyl] dodecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

140
Patents

682.57477 Da
Monoisotopic Mass

14.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.58205 271.9
[M+Na]+ 705.56399 274.8
[M-H]- 681.56749 260.4
[M+NH4]+ 700.60859 277.1
[M+K]+ 721.53793 279.2
[M+H-H2O]+ 665.57203 270.1
[M+HCOO]- 727.57297 273.5
[M+CH3COO]- 741.58862 277.2
[M+Na-2H]- 703.54944 253.6
[M]+ 682.57422 273.4
[M]- 682.57532 273.4
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