CID 84781

15080-58-7

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 181.4
[M+Na]+ 373.18328 183.7
[M+NH4]+ 368.22788 184.8
[M+K]+ 389.15722 180.0
[M-H]- 349.18678 177.4
[M+Na-2H]- 371.16873 177.1
[M]+ 350.19351 178.5
[M]- 350.19461 178.5
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.