PubChemLite - Benzyl ((2s,3r)-4-((4-amino-n-isobutylphenyl)sulfonamido)-3-hydroxy-1-phenylbutan-2-yl)carbamate (C28H35N3O5S)

Structural Information

Molecular Formula

SMILES

CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2)O)S(=O)(=O)C3=CC=C(C=C3)N

InChI

InChI=1S/C28H35N3O5S/c1-21(2)18-31(37(34,35)25-15-13-24(29)14-16-25)19-27(32)26(17-22-9-5-3-6-10-22)30-28(33)36-20-23-11-7-4-8-12-23/h3-16,21,26-27,32H,17-20,29H2,1-2H3,(H,30,33)/t26-,27+/m0/s1

InChIKey

CLVKOWDYQHARFT-RRPNLBNLSA-N

Compound name

benzyl N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-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]+	526.23702	224.9
[M+Na]+	548.21896	223.1
[M-H]-	524.22246	231.6
[M+NH4]+	543.26356	228.0
[M+K]+	564.19290	220.3
[M+H-H2O]+	508.22700	213.9
[M+HCOO]-	570.22794	237.7
[M+CH3COO]-	584.24359	250.4
[M+Na-2H]-	546.20441	223.2
[M]+	525.22919	226.6
[M]-	525.23029	226.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.23702

224.9

[M+Na]+

548.21896

223.1

[M-H]-

524.22246

231.6

[M+NH4]+

543.26356

228.0

[M+K]+

564.19290

220.3

[M+H-H2O]+

508.22700

213.9

[M+HCOO]-

570.22794

237.7

[M+CH3COO]-

584.24359

250.4

[M+Na-2H]-

546.20441

223.2

[M]+

525.22919

226.6

[M]-

525.23029

226.6

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

Benzyl ((2s,3r)-4-((4-amino-n-isobutylphenyl)sulfonamido)-3-hydroxy-1-phenylbutan-2-yl)carbamate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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