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]+ 351.201336 183.3
[M+Na]+ 373.183278 184.8
[M-H]- 349.186784 177.9
[M+NH4]+ 368.227883 179.6
[M+K]+ 389.157218 183.9
[M+H-H2O]+ 333.191320 178.0
[M+HCOO]- 395.192261 189.3
[M+CH3COO]- 409.207911 203.1
[M+Na-2H]- 371.168726 183.7
[M]+ 350.19351142 180.5
[M]- 350.19460858 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.