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

InChIKey

WWWIHCNFYLYPBT-AZUAARDMSA-N

Compound name

4-amino-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-hydroxy-N-(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]+	408.19515	195.4
[M+Na]+	430.17709	196.8
[M-H]-	406.18059	198.6
[M+NH4]+	425.22169	203.6
[M+K]+	446.15103	193.5
[M+H-H2O]+	390.18513	186.7
[M+HCOO]-	452.18607	208.1
[M+CH3COO]-	466.20172	228.9
[M+Na-2H]-	428.16254	192.9
[M]+	407.18732	194.8
[M]-	407.18842	194.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

408.19515

195.4

[M+Na]+

430.17709

196.8

[M-H]-

406.18059

198.6

[M+NH4]+

425.22169

203.6

[M+K]+

446.15103

193.5

[M+H-H2O]+

390.18513

186.7

[M+HCOO]-

452.18607

208.1

[M+CH3COO]-

466.20172

228.9

[M+Na-2H]-

428.16254

192.9

[M]+

407.18732

194.8

[M]-

407.18842

194.8

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

Darunavir metabolite 15

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe