CID 3069702

85045-58-5

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]+ 299.16418 171.6
[M+Na]+ 321.14612 176.0
[M-H]- 297.14962 175.0
[M+NH4]+ 316.19072 184.9
[M+K]+ 337.12006 171.9
[M+H-H2O]+ 281.15416 164.4
[M+HCOO]- 343.15510 188.5
[M+CH3COO]- 357.17075 200.5
[M+Na-2H]- 319.13157 173.8
[M]+ 298.15635 170.9
[M]- 298.15745 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.