Nelfinavir metabolite m3 (C32H45N3O5S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1O)O)C(=O)N[C@@H](CSC2=CC=CC=C2)[C@@H](CN3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O

InChI

InChI=1S/C32H45N3O5S/c1-20-24(14-15-27(36)29(20)38)30(39)33-25(19-41-23-12-6-5-7-13-23)28(37)18-35-17-22-11-9-8-10-21(22)16-26(35)31(40)34-32(2,3)4/h5-7,12-15,21-22,25-26,28,36-38H,8-11,16-19H2,1-4H3,(H,33,39)(H,34,40)/t21-,22+,25-,26-,28+/m0/s1

InChIKey

QTSSATVFYFFGRH-HPHCTBIGSA-N

Compound name

(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-3-[(3,4-dihydroxy-2-methylbenzoyl)amino]-2-hydroxy-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide

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]+	584.315276	234.8
[M+Na]+	606.297218	230.5
[M-H]-	582.300724	236.1
[M+NH4]+	601.341823	234.4
[M+K]+	622.271158	226.4
[M+H-H2O]+	566.305260	225.7
[M+HCOO]-	628.306201	233.8
[M+CH3COO]-	642.321851	258.3
[M+Na-2H]-	604.282666	229.5
[M]+	583.30745142	230.1
[M]-	583.30854858	230.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

584.315276

234.8

[M+Na]+

606.297218

230.5

[M-H]-

582.300724

236.1

[M+NH4]+

601.341823

234.4

[M+K]+

622.271158

226.4

[M+H-H2O]+

566.305260

225.7

[M+HCOO]-

628.306201

233.8

[M+CH3COO]-

642.321851

258.3

[M+Na-2H]-

604.282666

229.5

[M]+

583.30745142

230.1

[M]-

583.30854858

230.1

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

Nelfinavir metabolite m3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe