CID 3034870

Trimethylolpropane diisostearate

Structural Information

Molecular Formula
C42H82O5
SMILES
CCC(CO)(COC(=O)CCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCCC(C)C
InChI
InChI=1S/C42H82O5/c1-6-42(35-43,36-46-40(44)33-29-25-21-17-13-9-7-11-15-19-23-27-31-38(2)3)37-47-41(45)34-30-26-22-18-14-10-8-12-16-20-24-28-32-39(4)5/h38-39,43H,6-37H2,1-5H3
InChIKey
PJWUKJVBQPWOBN-UHFFFAOYSA-N
Compound name
[2-(hydroxymethyl)-2-(16-methylheptadecanoyloxymethyl)butyl] 16-methylheptadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

666.6162 Da
Monoisotopic Mass

16.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.62348 274.5
[M+Na]+ 689.60542 274.7
[M+NH4]+ 684.65002 276.9
[M+K]+ 705.57936 274.6
[M-H]- 665.60892 259.8
[M+Na-2H]- 687.59087 272.2
[M]+ 666.61565 270.9
[M]- 666.61675 270.9
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