PubChemLite - Bdbm9167 (C28H34N2O7S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CN(OC2=CC=CC=C2)S(=O)(=O)C3=CC=C(C=C3)OC)O

InChI

InChI=1S/C28H34N2O7S/c1-28(2,3)36-27(32)29-25(19-21-11-7-5-8-12-21)26(31)20-30(37-23-13-9-6-10-14-23)38(33,34)24-17-15-22(35-4)16-18-24/h5-18,25-26,31H,19-20H2,1-4H3,(H,29,32)/t25-,26+/m0/s1

InChIKey

GCANREIOWKPDFF-IZZNHLLZSA-N

Compound name

tert-butyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-phenoxyamino]-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]+	543.21598	226.9
[M+Na]+	565.19792	226.1
[M-H]-	541.20142	234.5
[M+NH4]+	560.24252	229.9
[M+K]+	581.17186	225.2
[M+H-H2O]+	525.20596	216.2
[M+HCOO]-	587.20690	239.3
[M+CH3COO]-	601.22255	248.7
[M+Na-2H]-	563.18337	228.5
[M]+	542.20815	233.0
[M]-	542.20925	233.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

543.21598

226.9

[M+Na]+

565.19792

226.1

[M-H]-

541.20142

234.5

[M+NH4]+

560.24252

229.9

[M+K]+

581.17186

225.2

[M+H-H2O]+

525.20596

216.2

[M+HCOO]-

587.20690

239.3

[M+CH3COO]-

601.22255

248.7

[M+Na-2H]-

563.18337

228.5

[M]+

542.20815

233.0

[M]-

542.20925

233.0

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

Bdbm9167

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe