Ritonavir metabolite m5 (C32H45N5O4S)

Structural Information

Molecular Formula

SMILES

CC(C)C(C(=O)NC(CC1=CC=CC=C1)CC(C(CC2=CC=CC=C2)N)O)NC(=O)N(C)CC3=CSC(=N3)C(C)(C)O

InChI

InChI=1S/C32H45N5O4S/c1-21(2)28(36-31(40)37(5)19-25-20-42-30(35-25)32(3,4)41)29(39)34-24(16-22-12-8-6-9-13-22)18-27(38)26(33)17-23-14-10-7-11-15-23/h6-15,20-21,24,26-28,38,41H,16-19,33H2,1-5H3,(H,34,39)(H,36,40)

InChIKey

OMGKCSSVWSHTFS-UHFFFAOYSA-N

Compound name

N-(5-amino-4-hydroxy-1,6-diphenylhexan-2-yl)-2-[[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-3-methylbutanamide

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]+	596.326476	241.9
[M+Na]+	618.308418	236.0
[M-H]-	594.311924	246.3
[M+NH4]+	613.353023	242.0
[M+K]+	634.282358	234.8
[M+H-H2O]+	578.316460	232.0
[M+HCOO]-	640.317401	249.7
[M+CH3COO]-	654.333051	267.3
[M+Na-2H]-	616.293866	235.1
[M]+	595.31865142	242.0
[M]-	595.31974858	242.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

596.326476

241.9

[M+Na]+

618.308418

236.0

[M-H]-

594.311924

246.3

[M+NH4]+

613.353023

242.0

[M+K]+

634.282358

234.8

[M+H-H2O]+

578.316460

232.0

[M+HCOO]-

640.317401

249.7

[M+CH3COO]-

654.333051

267.3

[M+Na-2H]-

616.293866

235.1

[M]+

595.31865142

242.0

[M]-

595.31974858

242.0

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

Ritonavir metabolite m5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe