Chembl4525787 (C28H26F3N2O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H25F3N2O3/c1-32-27(35)26(19-6-4-3-5-7-19)33-15-14-20-16-25(36-2)24(34)17-22(20)23(33)13-10-18-8-11-21(12-9-18)28(29,30)31/h3-9,11-12,14-17,26H,10,13H2,1-2H3,(H-,32,34,35)/p+1/t26-/m1/s1

InChIKey

PJRKWSWZVRTUDQ-AREMUKBSSA-O

Compound name

(2R)-2-[7-hydroxy-6-methoxy-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]+	496.196816	224.4
[M+Na]+	518.178758	229.6
[M-H]-	494.182264	228.2
[M+NH4]+	513.223363	229.0
[M+K]+	534.152698	217.1
[M+H-H2O]+	478.186800	212.9
[M+HCOO]-	540.187741	236.0
[M+CH3COO]-	554.203391	235.3
[M+Na-2H]-	516.164206	226.3
[M]+	495.18899142	221.3
[M]-	495.19008858	221.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.196816

224.4

[M+Na]+

518.178758

229.6

[M-H]-

494.182264

228.2

[M+NH4]+

513.223363

229.0

[M+K]+

534.152698

217.1

[M+H-H2O]+

478.186800

212.9

[M+HCOO]-

540.187741

236.0

[M+CH3COO]-

554.203391

235.3

[M+Na-2H]-

516.164206

226.3

[M]+

495.18899142

221.3

[M]-

495.19008858

221.3

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

Chembl4525787

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe