CID 3069703

(1,1'-biphenyl)-4-acetic acid, alpha-(1-hydroxy-1-phenylethyl)-, (r*,s*)-(+)-

Structural Information

Molecular Formula
C22H20O3
SMILES
C[C@](C1=CC=CC=C1)([C@H](C2=CC=C(C=C2)C3=CC=CC=C3)C(=O)O)O
InChI
InChI=1S/C22H20O3/c1-22(25,19-10-6-3-7-11-19)20(21(23)24)18-14-12-17(13-15-18)16-8-4-2-5-9-16/h2-15,20,25H,1H3,(H,23,24)/t20-,22+/m1/s1
InChIKey
DPYOMKYUWLNESO-IRLDBZIGSA-N
Compound name
(2S,3R)-3-hydroxy-3-phenyl-2-(4-phenylphenyl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.14124 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.148516 178.9
[M+Na]+ 355.130458 183.0
[M-H]- 331.133964 185.4
[M+NH4]+ 350.175063 190.0
[M+K]+ 371.104398 177.9
[M+H-H2O]+ 315.138500 170.3
[M+HCOO]- 377.139441 195.9
[M+CH3COO]- 391.155091 205.7
[M+Na-2H]- 353.115906 182.0
[M]+ 332.14069142 176.5
[M]- 332.14178858 176.5
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

No patent data available for this compound.