Chembl3542187 (C28H29F3N2O4)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C2[C@@H](N(CCC2=C1)[C@H](C3=CC=CC=C3)C(=O)N)CC(C4=CC=C(C=C4)C(F)(F)F)O)OC

InChI

InChI=1S/C28H29F3N2O4/c1-36-24-14-19-12-13-33(26(27(32)35)18-6-4-3-5-7-18)22(21(19)15-25(24)37-2)16-23(34)17-8-10-20(11-9-17)28(29,30)31/h3-11,14-15,22-23,26,34H,12-13,16H2,1-2H3,(H2,32,35)/t22-,23?,26+/m0/s1

InChIKey

QCBNLFTZZMJSJE-GINXKRCJSA-N

Compound name

(2R)-2-[(1S)-1-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-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]+	515.215226	224.3
[M+Na]+	537.197168	227.5
[M-H]-	513.200674	226.6
[M+NH4]+	532.241773	227.9
[M+K]+	553.171108	222.1
[M+H-H2O]+	497.205210	210.7
[M+HCOO]-	559.206151	232.2
[M+CH3COO]-	573.221801	246.7
[M+Na-2H]-	535.182616	220.3
[M]+	514.20740142	219.7
[M]-	514.20849858	219.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.215226

224.3

[M+Na]+

537.197168

227.5

[M-H]-

513.200674

226.6

[M+NH4]+

532.241773

227.9

[M+K]+

553.171108

222.1

[M+H-H2O]+

497.205210

210.7

[M+HCOO]-

559.206151

232.2

[M+CH3COO]-

573.221801

246.7

[M+Na-2H]-

535.182616

220.3

[M]+

514.20740142

219.7

[M]-

514.20849858

219.7

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

Chembl3542187

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe