PubChemLite - Schembl11988833 (C28H35N3O7S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H35N3O7S/c1-20(2)17-31(39(35,36)24-12-10-23(37-3)11-13-24)18-26(32)25(15-21-7-5-4-6-8-21)30-28(34)38-19-22-9-14-27(33)29-16-22/h4-14,16,20,25-26,32H,15,17-19H2,1-3H3,(H,29,33)(H,30,34)/t25-,26+/m0/s1

InChIKey

DNWJMDIXSRJXKI-IZZNHLLZSA-N

Compound name

(6-oxo-1H-pyridin-3-yl)methyl 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]+	558.22682	228.8
[M+Na]+	580.20876	227.8
[M-H]-	556.21226	234.0
[M+NH4]+	575.25336	229.1
[M+K]+	596.18270	225.3
[M+H-H2O]+	540.21680	217.7
[M+HCOO]-	602.21774	239.1
[M+CH3COO]-	616.23339	251.2
[M+Na-2H]-	578.19421	227.5
[M]+	557.21899	233.3
[M]-	557.22009	233.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

558.22682

228.8

[M+Na]+

580.20876

227.8

[M-H]-

556.21226

234.0

[M+NH4]+

575.25336

229.1

[M+K]+

596.18270

225.3

[M+H-H2O]+

540.21680

217.7

[M+HCOO]-

602.21774

239.1

[M+CH3COO]-

616.23339

251.2

[M+Na-2H]-

578.19421

227.5

[M]+

557.21899

233.3

[M]-

557.22009

233.3

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

Schembl11988833

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe