CID 3069702

Dtxsid501005414

Structural Information

Molecular Formula
C19H22O3
SMILES
CCC(CC)(C(C1=CC=C(C=C1)C2=CC=CC=C2)C(=O)O)O
InChI
InChI=1S/C19H22O3/c1-3-19(22,4-2)17(18(20)21)16-12-10-15(11-13-16)14-8-6-5-7-9-14/h5-13,17,22H,3-4H2,1-2H3,(H,20,21)
InChIKey
WUWGAIMXUXWKBR-UHFFFAOYSA-N
Compound name
3-ethyl-3-hydroxy-2-(4-phenylphenyl)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.1569 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.164176 171.6
[M+Na]+ 321.146118 176.0
[M-H]- 297.149624 175.0
[M+NH4]+ 316.190723 184.9
[M+K]+ 337.120058 171.9
[M+H-H2O]+ 281.154160 164.4
[M+HCOO]- 343.155101 188.5
[M+CH3COO]- 357.170751 200.5
[M+Na-2H]- 319.131566 173.8
[M]+ 298.15635142 170.9
[M]- 298.15744858 170.9
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.