CID 77816

3-phenyl-3-propylglutaric acid

Structural Information

Molecular Formula
C14H18O4
SMILES
CCCC(CC(=O)O)(CC(=O)O)C1=CC=CC=C1
InChI
InChI=1S/C14H18O4/c1-2-8-14(9-12(15)16,10-13(17)18)11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H,15,16)(H,17,18)
InChIKey
VVYCAUXALDXXBS-UHFFFAOYSA-N
Compound name
3-phenyl-3-propylpentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

250.12051 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.127786 157.9
[M+Na]+ 273.109728 162.6
[M-H]- 249.113234 158.2
[M+NH4]+ 268.154333 173.3
[M+K]+ 289.083668 160.1
[M+H-H2O]+ 233.117770 152.1
[M+HCOO]- 295.118711 175.5
[M+CH3COO]- 309.134361 189.7
[M+Na-2H]- 271.095176 160.9
[M]+ 250.11996142 158.5
[M]- 250.12105858 158.5
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

patents stripe