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 271.0
[M+Na]+ 689.60542 274.8
[M-H]- 665.60892 258.7
[M+NH4]+ 684.65002 276.0
[M+K]+ 705.57936 280.8
[M+H-H2O]+ 649.61346 269.4
[M+HCOO]- 711.61440 269.1
[M+CH3COO]- 725.63005 278.6
[M+Na-2H]- 687.59087 253.4
[M]+ 666.61565 272.4
[M]- 666.61675 272.4
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