CID 84781

Bis(2,2-di(hydroxymethyl)propyl) hexanedioate

Structural Information

Molecular Formula
C16H30O8
SMILES
CC(CO)(CO)COC(=O)CCCCC(=O)OCC(C)(CO)CO
InChI
InChI=1S/C16H30O8/c1-15(7-17,8-18)11-23-13(21)5-3-4-6-14(22)24-12-16(2,9-19)10-20/h17-20H,3-12H2,1-2H3
InChIKey
WDEQESOPQKLMQF-UHFFFAOYSA-N
Compound name
bis[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] hexanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.19406 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.20134 183.3
[M+Na]+ 373.18328 184.8
[M-H]- 349.18678 177.9
[M+NH4]+ 368.22788 179.6
[M+K]+ 389.15722 183.9
[M+H-H2O]+ 333.19132 178.0
[M+HCOO]- 395.19226 189.3
[M+CH3COO]- 409.20791 203.1
[M+Na-2H]- 371.16873 183.7
[M]+ 350.19351 180.5
[M]- 350.19461 180.5
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

No patent data available for this compound.