PubChemLite - Db02243 (C31H42N4O5S)

Structural Information

Molecular Formula

SMILES

CCC[C@@H](/C=C/S(=O)(=O)C1=CC=CC=C1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)N3CCC(CC3)N4CCOCC4

InChI

InChI=1S/C31H42N4O5S/c1-2-9-26(16-23-41(38,39)28-12-7-4-8-13-28)32-30(36)29(24-25-10-5-3-6-11-25)33-31(37)35-17-14-27(15-18-35)34-19-21-40-22-20-34/h3-8,10-13,16,23,26-27,29H,2,9,14-15,17-22,24H2,1H3,(H,32,36)(H,33,37)/b23-16+/t26-,29-/m0/s1

InChIKey

OFBHNKJTHNHXQT-NDBKYUKGSA-N

Compound name

N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)hex-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-morpholin-4-ylpiperidine-1-carboxamide

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]+	583.29488	234.7
[M+Na]+	605.27682	229.3
[M-H]-	581.28032	240.7
[M+NH4]+	600.32142	231.3
[M+K]+	621.25076	225.6
[M+H-H2O]+	565.28486	222.4
[M+HCOO]-	627.28580	237.6
[M+CH3COO]-	641.30145	255.1
[M+Na-2H]-	603.26227	231.8
[M]+	582.28705	229.0
[M]-	582.28815	229.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

583.29488

234.7

[M+Na]+

605.27682

229.3

[M-H]-

581.28032

240.7

[M+NH4]+

600.32142

231.3

[M+K]+

621.25076

225.6

[M+H-H2O]+

565.28486

222.4

[M+HCOO]-

627.28580

237.6

[M+CH3COO]-

641.30145

255.1

[M+Na-2H]-

603.26227

231.8

[M]+

582.28705

229.0

[M]-

582.28815

229.0

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

Db02243

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe