CID 3069705

Noname_1559

Structural Information

Molecular Formula

C₂₀H₂₂O₃

SMILES

C1CCC(CC1)(C(C2=CC=C(C=C2)C3=CC=CC=C3)C(=O)O)O

InChI

InChI=1S/C20H22O3/c21-19(22)18(20(23)13-5-2-6-14-20)17-11-9-16(10-12-17)15-7-3-1-4-8-15/h1,3-4,7-12,18,23H,2,5-6,13-14H2,(H,21,22)

InChIKey

XYRCRRIFXONMTB-UHFFFAOYSA-N

Compound name

2-(1-hydroxycyclohexyl)-2-(4-phenylphenyl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 47
Patents: 310.1569 Da
Monoisotopic Mass: 4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	311.164176	175.4
[M+Na]+	333.146118	178.1
[M-H]-	309.149624	181.2
[M+NH4]+	328.190723	189.3
[M+K]+	349.120058	173.7
[M+H-H2O]+	293.154160	167.2
[M+HCOO]-	355.155101	190.5
[M+CH3COO]-	369.170751	199.9
[M+Na-2H]-	331.131566	176.7
[M]+	310.15635142	168.9
[M]-	310.15744858	168.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe