PubChemLite - 4-methoxy-amprenavir (C26H36N2O7S)

Structural Information

Molecular Formula

SMILES

CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CCOC2)O)S(=O)(=O)C3=CC=C(C=C3)OC

InChI

InChI=1S/C26H36N2O7S/c1-19(2)16-28(36(31,32)23-11-9-21(33-3)10-12-23)17-25(29)24(15-20-7-5-4-6-8-20)27-26(30)35-22-13-14-34-18-22/h4-12,19,22,24-25,29H,13-18H2,1-3H3,(H,27,30)/t22-,24-,25+/m0/s1

InChIKey

ZQCWCMLUKDMZGT-ZKMPZPQNSA-N

Compound name

[(3S)-oxolan-3-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate

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]+	521.23158	223.7
[M+Na]+	543.21352	221.6
[M-H]-	519.21702	232.0
[M+NH4]+	538.25812	228.3
[M+K]+	559.18746	222.2
[M+H-H2O]+	503.22156	214.8
[M+HCOO]-	565.22250	234.8
[M+CH3COO]-	579.23815	245.0
[M+Na-2H]-	541.19897	220.5
[M]+	520.22375	228.3
[M]-	520.22485	228.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.23158

223.7

[M+Na]+

543.21352

221.6

[M-H]-

519.21702

232.0

[M+NH4]+

538.25812

228.3

[M+K]+

559.18746

222.2

[M+H-H2O]+

503.22156

214.8

[M+HCOO]-

565.22250

234.8

[M+CH3COO]-

579.23815

245.0

[M+Na-2H]-

541.19897

220.5

[M]+

520.22375

228.3

[M]-

520.22485

228.3

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

4-methoxy-amprenavir

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe