PubChemLite - Schembl11988971 (C28H34N2O4S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H34N2O4S/c1-22(2)18-19-30(35(33,34)25-16-10-5-11-17-25)21-27(31)26(20-23-12-6-3-7-13-23)29-28(32)24-14-8-4-9-15-24/h3-17,22,26-27,31H,18-21H2,1-2H3,(H,29,32)/t26-,27+/m0/s1

InChIKey

HTBYXURAOLNHMH-RRPNLBNLSA-N

Compound name

N-[(2S,3R)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]benzamide

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]+	495.23122	219.3
[M+Na]+	517.21316	218.0
[M-H]-	493.21666	226.5
[M+NH4]+	512.25776	224.2
[M+K]+	533.18710	214.2
[M+H-H2O]+	477.22120	208.7
[M+HCOO]-	539.22214	231.7
[M+CH3COO]-	553.23779	242.7
[M+Na-2H]-	515.19861	218.0
[M]+	494.22339	221.1
[M]-	494.22449	221.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.23122

219.3

[M+Na]+

517.21316

218.0

[M-H]-

493.21666

226.5

[M+NH4]+

512.25776

224.2

[M+K]+

533.18710

214.2

[M+H-H2O]+

477.22120

208.7

[M+HCOO]-

539.22214

231.7

[M+CH3COO]-

553.23779

242.7

[M+Na-2H]-

515.19861

218.0

[M]+

494.22339

221.1

[M]-

494.22449

221.1

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

Schembl11988971

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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