Chembl3542339 (C28H29F3N2O3)

Structural Information

Molecular Formula

SMILES

CNC(=O)[C@@H](C1=CC=CC=C1)N2CCC3=CC(=C(C=C3[C@@H]2CCC4=CC=C(C=C4)C(F)(F)F)O)OC

InChI

InChI=1S/C28H29F3N2O3/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/h3-9,11-12,16-17,23,26,34H,10,13-15H2,1-2H3,(H,32,35)/t23-,26+/m0/s1

InChIKey

RXQVHTULATYGAZ-JYFHCDHNSA-N

Compound name

(2R)-2-[(1S)-7-hydroxy-6-methoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-1H-isoquinolin-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]+	499.220276	222.3
[M+Na]+	521.202218	226.2
[M-H]-	497.205724	225.0
[M+NH4]+	516.246823	227.0
[M+K]+	537.176158	219.4
[M+H-H2O]+	481.210260	208.4
[M+HCOO]-	543.211201	231.6
[M+CH3COO]-	557.226851	243.4
[M+Na-2H]-	519.187666	220.0
[M]+	498.21245142	217.6
[M]-	498.21354858	217.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.220276

222.3

[M+Na]+

521.202218

226.2

[M-H]-

497.205724

225.0

[M+NH4]+

516.246823

227.0

[M+K]+

537.176158

219.4

[M+H-H2O]+

481.210260

208.4

[M+HCOO]-

543.211201

231.6

[M+CH3COO]-

557.226851

243.4

[M+Na-2H]-

519.187666

220.0

[M]+

498.21245142

217.6

[M]-

498.21354858

217.6

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

Chembl3542339

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe