Chembl3542243 (C28H26F3N2O3)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C2C(=C1)C=C[N+](=C2CCC3=CC=C(C=C3)C(F)(F)F)[C@H](C4=CC=CC=C4)C(=O)N)OC

InChI

InChI=1S/C28H25F3N2O3/c1-35-24-16-20-14-15-33(26(27(32)34)19-6-4-3-5-7-19)23(22(20)17-25(24)36-2)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)/p+1/t26-/m1/s1

InChIKey

IEASKVFFBWTHJX-AREMUKBSSA-O

Compound name

(2R)-2-[6,7-dimethoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]isoquinolin-2-ium-2-yl]-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	225.9
[M+Na]+	518.178758	231.5
[M-H]-	494.182264	230.5
[M+NH4]+	513.223363	230.8
[M+K]+	534.152698	219.3
[M+H-H2O]+	478.186800	214.0
[M+HCOO]-	540.187741	238.3
[M+CH3COO]-	554.203391	237.7
[M+Na-2H]-	516.164206	227.0
[M]+	495.18899142	223.5
[M]-	495.19008858	223.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.196816

225.9

[M+Na]+

518.178758

231.5

[M-H]-

494.182264

230.5

[M+NH4]+

513.223363

230.8

[M+K]+

534.152698

219.3

[M+H-H2O]+

478.186800

214.0

[M+HCOO]-

540.187741

238.3

[M+CH3COO]-

554.203391

237.7

[M+Na-2H]-

516.164206

227.0

[M]+

495.18899142

223.5

[M]-

495.19008858

223.5

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

Chembl3542243

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe