PubChemLite - Schembl3667109 (C39H29F3O2)

Structural Information

Molecular Formula

SMILES

CC(C1=CC(=C(C(=C1)C2=CC=CC=C2)O)C3=CC=CC=C3)(C4=CC(=C(C(=C4)C5=CC=CC=C5)O)C6=CC=CC=C6)C(F)(F)F

InChI

InChI=1S/C39H29F3O2/c1-38(39(40,41)42,30-22-32(26-14-6-2-7-15-26)36(43)33(23-30)27-16-8-3-9-17-27)31-24-34(28-18-10-4-11-19-28)37(44)35(25-31)29-20-12-5-13-21-29/h2-25,43-44H,1H3

InChIKey

AFINGIXRSWIXIG-UHFFFAOYSA-N

Compound name

2,6-diphenyl-4-[1,1,1-trifluoro-2-(4-hydroxy-3,5-diphenylphenyl)propan-2-yl]phenol

Related CIDs

2D Structure

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]+	587.21928	248.2
[M+Na]+	609.20122	253.1
[M-H]-	585.20472	258.7
[M+NH4]+	604.24582	247.9
[M+K]+	625.17516	243.1
[M+H-H2O]+	569.20926	231.1
[M+HCOO]-	631.21020	258.0
[M+CH3COO]-	645.22585	251.7
[M+Na-2H]-	607.18667	246.4
[M]+	586.21145	241.4
[M]-	586.21255	241.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

587.21928

248.2

[M+Na]+

609.20122

253.1

[M-H]-

585.20472

258.7

[M+NH4]+

604.24582

247.9

[M+K]+

625.17516

243.1

[M+H-H2O]+

569.20926

231.1

[M+HCOO]-

631.21020

258.0

[M+CH3COO]-

645.22585

251.7

[M+Na-2H]-

607.18667

246.4

[M]+

586.21145

241.4

[M]-

586.21255

241.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Schembl3667109

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe