CID 57347926

13259-35-3

Structural Information

Molecular Formula
C16H30O10
SMILES
C(CCC(=O)OCC(CO)(CO)CO)CC(=O)OCC(CO)(CO)CO
InChI
InChI=1S/C16H30O10/c17-5-15(6-18,7-19)11-25-13(23)3-1-2-4-14(24)26-12-16(8-20,9-21)10-22/h17-22H,1-12H2
InChIKey
LVWCFYZOYGLJBQ-UHFFFAOYSA-N
Compound name
bis[3-hydroxy-2,2-bis(hydroxymethyl)propyl] hexanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

382.1839 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.191176 184.6
[M+Na]+ 405.173118 183.8
[M-H]- 381.176624 182.4
[M+NH4]+ 400.217723 180.7
[M+K]+ 421.147058 179.4
[M+H-H2O]+ 365.181160 180.8
[M+HCOO]- 427.182101 190.1
[M+CH3COO]- 441.197751 203.4
[M+Na-2H]- 403.158566 172.0
[M]+ 382.18335142 182.4
[M]- 382.18444858 182.4
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