PubChemLite - Unii-wrb543xra8 (C26H23ClF7NO3)

Structural Information

Molecular Formula

SMILES

CCC1=C(C=CC(=C1)OC2=CC=CC(=C2)N(CC3=CC(=CC=C3)OC(C(F)F)(F)F)C[C@H](C(F)(F)F)O)Cl

InChI

InChI=1S/C26H23ClF7NO3/c1-2-17-12-20(9-10-22(17)27)37-19-7-4-6-18(13-19)35(15-23(36)25(30,31)32)14-16-5-3-8-21(11-16)38-26(33,34)24(28)29/h3-13,23-24,36H,2,14-15H2,1H3/t23-/m1/s1

InChIKey

VHSPKQAESIGBIC-HSZRJFAPSA-N

Compound name

(2R)-3-[3-(4-chloro-3-ethylphenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol

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]+	566.13278	214.6
[M+Na]+	588.11472	218.4
[M+NH4]+	583.15932	214.7
[M+K]+	604.08866	214.0
[M-H]-	564.11822	209.9
[M+Na-2H]-	586.10017	215.2
[M]+	565.12495	213.6
[M]-	565.12605	213.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

566.13278

214.6

[M+Na]+

588.11472

218.4

[M+NH4]+

583.15932

214.7

[M+K]+

604.08866

214.0

[M-H]-

564.11822

209.9

[M+Na-2H]-

586.10017

215.2

[M]+

565.12495

213.6

[M]-

565.12605

213.6

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

Unii-wrb543xra8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe