PubChemLite - 405911-09-3 (C33H31ClF3NO3)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C(CN(CCCOC2=CC=CC(=C2)CC(=O)O)CC3=C(C(=CC=C3)C(F)(F)F)Cl)C4=CC=CC=C4

InChI

InChI=1S/C33H31ClF3NO3/c34-32-27(15-8-17-30(32)33(35,36)37)22-38(18-9-19-41-28-16-7-10-24(20-28)21-31(39)40)23-29(25-11-3-1-4-12-25)26-13-5-2-6-14-26/h1-8,10-17,20,29H,9,18-19,21-23H2,(H,39,40)

InChIKey

NAXSRXHZFIBFMI-UHFFFAOYSA-N

Compound name

2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]acetic acid

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]+	582.20174	240.8
[M+Na]+	604.18368	243.5
[M-H]-	580.18718	247.4
[M+NH4]+	599.22828	243.1
[M+K]+	620.15762	235.6
[M+H-H2O]+	564.19172	225.9
[M+HCOO]-	626.19266	250.2
[M+CH3COO]-	640.20831	256.4
[M+Na-2H]-	602.16913	237.2
[M]+	581.19391	242.0
[M]-	581.19501	242.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

582.20174

240.8

[M+Na]+

604.18368

243.5

[M-H]-

580.18718

247.4

[M+NH4]+

599.22828

243.1

[M+K]+

620.15762

235.6

[M+H-H2O]+

564.19172

225.9

[M+HCOO]-

626.19266

250.2

[M+CH3COO]-

640.20831

256.4

[M+Na-2H]-

602.16913

237.2

[M]+

581.19391

242.0

[M]-

581.19501

242.0

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

405911-09-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe