Darunavir metabolite m6 (C20H29N3O4S)

Structural Information

Molecular Formula

SMILES

CC(C)(CN(C[C@H]([C@H](CC1=CC=CC=C1)N)O)S(=O)(=O)C2=CC=C(C=C2)N)O

InChI

InChI=1S/C20H29N3O4S/c1-20(2,25)14-23(28(26,27)17-10-8-16(21)9-11-17)13-19(24)18(22)12-15-6-4-3-5-7-15/h3-11,18-19,24-25H,12-14,21-22H2,1-2H3/t18-,19+/m0/s1

InChIKey

SKPOYGHDPSYYLM-RBUKOAKNSA-N

Compound name

4-amino-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide

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]+	408.195146	194.1
[M+Na]+	430.177088	195.3
[M-H]-	406.180594	197.1
[M+NH4]+	425.221693	202.2
[M+K]+	446.151028	191.9
[M+H-H2O]+	390.185130	185.7
[M+HCOO]-	452.186071	206.4
[M+CH3COO]-	466.201721	227.1
[M+Na-2H]-	428.162536	194.7
[M]+	407.18732142	193.1
[M]-	407.18841858	193.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

408.195146

194.1

[M+Na]+

430.177088

195.3

[M-H]-

406.180594

197.1

[M+NH4]+

425.221693

202.2

[M+K]+

446.151028

191.9

[M+H-H2O]+

390.185130

185.7

[M+HCOO]-

452.186071

206.4

[M+CH3COO]-

466.201721

227.1

[M+Na-2H]-

428.162536

194.7

[M]+

407.18732142

193.1

[M]-

407.18841858

193.1

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

Darunavir metabolite m6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe