PubChemLite - Schembl8043374 (C37H49N3O4S)

Structural Information

Molecular Formula

SMILES

CN(CC(CCN1CCC(CC1)N(CC2CCCCC2)C(=O)OCC3=CC=CC=C3)C4=CC=CC=C4)S(=O)(=O)C5=CC=CC=C5

InChI

InChI=1S/C37H49N3O4S/c1-38(45(42,43)36-20-12-5-13-21-36)29-34(33-18-10-4-11-19-33)22-25-39-26-23-35(24-27-39)40(28-31-14-6-2-7-15-31)37(41)44-30-32-16-8-3-9-17-32/h3-5,8-13,16-21,31,34-35H,2,6-7,14-15,22-30H2,1H3

InChIKey

NANYKPSEZCGDPM-UHFFFAOYSA-N

Compound name

benzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-(cyclohexylmethyl)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]+	632.35164	246.9
[M+Na]+	654.33358	240.0
[M-H]-	630.33708	257.6
[M+NH4]+	649.37818	244.5
[M+K]+	670.30752	236.3
[M+H-H2O]+	614.34162	232.4
[M+HCOO]-	676.34256	252.9
[M+CH3COO]-	690.35821	268.9
[M+Na-2H]-	652.31903	243.2
[M]+	631.34381	242.5
[M]-	631.34491	242.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

632.35164

246.9

[M+Na]+

654.33358

240.0

[M-H]-

630.33708

257.6

[M+NH4]+

649.37818

244.5

[M+K]+

670.30752

236.3

[M+H-H2O]+

614.34162

232.4

[M+HCOO]-

676.34256

252.9

[M+CH3COO]-

690.35821

268.9

[M+Na-2H]-

652.31903

243.2

[M]+

631.34381

242.5

[M]-

631.34491

242.5

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

Schembl8043374

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe