CID 127027156

Chembl3769514

Structural Information

Molecular Formula
C16H22O5
SMILES
CC(C)(C)C1=CC=C(C=C1)CCC(CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C16H22O5/c1-15(2,3)12-6-4-11(5-7-12)8-9-16(21,14(19)20)10-13(17)18/h4-7,21H,8-10H2,1-3H3,(H,17,18)(H,19,20)
InChIKey
QNFWRHKLBLSSPB-UHFFFAOYSA-N
Compound name
2-[2-(4-tert-butylphenyl)ethyl]-2-hydroxybutanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

294.14673 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.15401 168.2
[M+Na]+ 317.13595 172.7
[M-H]- 293.13945 167.4
[M+NH4]+ 312.18055 181.4
[M+K]+ 333.10989 170.4
[M+H-H2O]+ 277.14399 163.1
[M+HCOO]- 339.14493 182.2
[M+CH3COO]- 353.16058 196.5
[M+Na-2H]- 315.12140 170.4
[M]+ 294.14618 168.9
[M]- 294.14728 168.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.