Chembl3542208 (C29H28F3N2O3)

Structural Information

Molecular Formula

SMILES

CNC(=O)[C@@H](C1=CC=CC=C1)[N+]2=C(C3=CC(=C(C=C3C=C2)OC)OC)CCC4=CC=C(C=C4)C(F)(F)F

InChI

InChI=1S/C29H27F3N2O3/c1-33-28(35)27(20-7-5-4-6-8-20)34-16-15-21-17-25(36-2)26(37-3)18-23(21)24(34)14-11-19-9-12-22(13-10-19)29(30,31)32/h4-10,12-13,15-18,27H,11,14H2,1-3H3/p+1/t27-/m1/s1

InChIKey

GXLLHVAGVUSWTO-HHHXNRCGSA-O

Compound name

(2R)-2-[6,7-dimethoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]isoquinolin-2-ium-2-yl]-N-methyl-2-phenylacetamide

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]+	510.212476	230.1
[M+Na]+	532.194418	235.2
[M-H]-	508.197924	234.9
[M+NH4]+	527.239023	234.7
[M+K]+	548.168358	223.2
[M+H-H2O]+	492.202460	217.8
[M+HCOO]-	554.203401	242.7
[M+CH3COO]-	568.219051	240.4
[M+Na-2H]-	530.179866	231.6
[M]+	509.20465142	228.8
[M]-	509.20574858	228.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.212476

230.1

[M+Na]+

532.194418

235.2

[M-H]-

508.197924

234.9

[M+NH4]+

527.239023

234.7

[M+K]+

548.168358

223.2

[M+H-H2O]+

492.202460

217.8

[M+HCOO]-

554.203401

242.7

[M+CH3COO]-

568.219051

240.4

[M+Na-2H]-

530.179866

231.6

[M]+

509.20465142

228.8

[M]-

509.20574858

228.8

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

Chembl3542208

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe