CID 91367

Trimethylolpropane trilaurate

Structural Information

Molecular Formula
C42H80O6
SMILES
CCCCCCCCCCCC(=O)OCC(CC)(COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCC
InChI
InChI=1S/C42H80O6/c1-5-9-12-15-18-21-24-27-30-33-39(43)46-36-42(8-4,37-47-40(44)34-31-28-25-22-19-16-13-10-6-2)38-48-41(45)35-32-29-26-23-20-17-14-11-7-3/h5-38H2,1-4H3
InChIKey
GSAHAZJWNMHSNI-UHFFFAOYSA-N
Compound name
2,2-bis(dodecanoyloxymethyl)butyl dodecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

587
Patents

680.5955 Da
Monoisotopic Mass

16.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 681.60278 276.3
[M+Na]+ 703.58472 276.5
[M+NH4]+ 698.62932 279.1
[M+K]+ 719.55866 276.8
[M-H]- 679.58822 261.3
[M+Na-2H]- 701.57017 274.1
[M]+ 680.59495 272.9
[M]- 680.59605 272.9
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