Chembl3542390 (C20H22F3NO3)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C2[C@@H](NC[C@H](C2=C1)O)CCC3=CC=C(C=C3)C(F)(F)F)OC

InChI

InChI=1S/C20H22F3NO3/c1-26-18-9-14-15(10-19(18)27-2)17(25)11-24-16(14)8-5-12-3-6-13(7-4-12)20(21,22)23/h3-4,6-7,9-10,16-17,24-25H,5,8,11H2,1-2H3/t16-,17+/m0/s1

InChIKey

NLVAXLHFIPVIGH-DLBZAZTESA-N

Compound name

(1S,4S)-6,7-dimethoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,2,3,4-tetrahydroisoquinolin-4-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]+	382.162456	191.0
[M+Na]+	404.144398	198.3
[M-H]-	380.147904	190.3
[M+NH4]+	399.189003	201.4
[M+K]+	420.118338	191.9
[M+H-H2O]+	364.152440	179.9
[M+HCOO]-	426.153381	201.3
[M+CH3COO]-	440.169031	216.1
[M+Na-2H]-	402.129846	191.5
[M]+	381.15463142	187.2
[M]-	381.15572858	187.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

382.162456

191.0

[M+Na]+

404.144398

198.3

[M-H]-

380.147904

190.3

[M+NH4]+

399.189003

201.4

[M+K]+

420.118338

191.9

[M+H-H2O]+

364.152440

179.9

[M+HCOO]-

426.153381

201.3

[M+CH3COO]-

440.169031

216.1

[M+Na-2H]-

402.129846

191.5

[M]+

381.15463142

187.2

[M]-

381.15572858

187.2

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

Chembl3542390

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe