PubChemLite - Bdbm9619 (C35H40N4O6S)

Structural Information

Molecular Formula

SMILES

CC(=O)N[C@H](CS(=O)(=O)C1=NC2=CC=CC=C2C=C1)C(=O)N[C@@H](CC3=CC=CC=C3)[C@@H](CC4=CC=CC=C4C(=O)NC(C)(C)C)O

InChI

InChI=1S/C35H40N4O6S/c1-23(40)36-30(22-46(44,45)32-19-18-25-14-9-11-17-28(25)37-32)34(43)38-29(20-24-12-6-5-7-13-24)31(41)21-26-15-8-10-16-27(26)33(42)39-35(2,3)4/h5-19,29-31,41H,20-22H2,1-4H3,(H,36,40)(H,38,43)(H,39,42)/t29-,30+,31+/m0/s1

InChIKey

BYQUYNCKPYLJOZ-OJDZSJEKSA-N

Compound name

2-[(2R,3S)-3-[[(2S)-2-acetamido-3-quinolin-2-ylsulfonylpropanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butylbenzamide

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]+	645.27413	246.5
[M+Na]+	667.25607	242.8
[M-H]-	643.25957	251.3
[M+NH4]+	662.30067	243.6
[M+K]+	683.23001	240.5
[M+H-H2O]+	627.26411	235.8
[M+HCOO]-	689.26505	252.6
[M+CH3COO]-	703.28070	271.2
[M+Na-2H]-	665.24152	248.0
[M]+	644.26630	248.2
[M]-	644.26740	248.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

645.27413

246.5

[M+Na]+

667.25607

242.8

[M-H]-

643.25957

251.3

[M+NH4]+

662.30067

243.6

[M+K]+

683.23001

240.5

[M+H-H2O]+

627.26411

235.8

[M+HCOO]-

689.26505

252.6

[M+CH3COO]-

703.28070

271.2

[M+Na-2H]-

665.24152

248.0

[M]+

644.26630

248.2

[M]-

644.26740

248.2

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

Bdbm9619

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe