CID 18981086

Schembl722972

Structural Information

Molecular Formula
C11H20O7
SMILES
C(CCC(=O)OCC(CO)(CO)CO)CC(=O)O
InChI
InChI=1S/C11H20O7/c12-5-11(6-13,7-14)8-18-10(17)4-2-1-3-9(15)16/h12-14H,1-8H2,(H,15,16)
InChIKey
OWGMUUMIVUJVAV-UHFFFAOYSA-N
Compound name
6-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-6-oxohexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

181
Patents

264.1209 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.128176 159.9
[M+Na]+ 287.110118 163.3
[M-H]- 263.113624 153.8
[M+NH4]+ 282.154723 173.3
[M+K]+ 303.084058 162.2
[M+H-H2O]+ 247.118160 154.8
[M+HCOO]- 309.119101 174.4
[M+CH3COO]- 323.134751 186.2
[M+Na-2H]- 285.095566 161.1
[M]+ 264.12035142 162.3
[M]- 264.12144858 162.3
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.