PubChemLite - Chembl430083 (C39H44N4O4S)

Structural Information

Molecular Formula

SMILES

CN(C)C1CCN(CC1)C(=O)CCCOC2=C(C=CC(=C2)C(=O)N3CCCCC4=C3C=CS4)NC(=O)C5=CC=CC=C5C6=CC=CC=C6

InChI

InChI=1S/C39H44N4O4S/c1-41(2)30-19-23-42(24-20-30)37(44)16-10-25-47-35-27-29(39(46)43-22-9-8-15-36-34(43)21-26-48-36)17-18-33(35)40-38(45)32-14-7-6-13-31(32)28-11-4-3-5-12-28/h3-7,11-14,17-18,21,26-27,30H,8-10,15-16,19-20,22-25H2,1-2H3,(H,40,45)

InChIKey

LKUCMBNAHQWPJK-UHFFFAOYSA-N

Compound name

N-[2-[4-[4-(dimethylamino)piperidin-1-yl]-4-oxobutoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide

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]+	665.31563	261.6
[M+Na]+	687.29757	258.4
[M-H]-	663.30107	274.1
[M+NH4]+	682.34217	260.1
[M+K]+	703.27151	258.6
[M+H-H2O]+	647.30561	249.6
[M+HCOO]-	709.30655	267.9
[M+CH3COO]-	723.32220	262.7
[M+Na-2H]-	685.28302	253.5
[M]+	664.30780	257.3
[M]-	664.30890	257.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

665.31563

261.6

[M+Na]+

687.29757

258.4

[M-H]-

663.30107

274.1

[M+NH4]+

682.34217

260.1

[M+K]+

703.27151

258.6

[M+H-H2O]+

647.30561

249.6

[M+HCOO]-

709.30655

267.9

[M+CH3COO]-

723.32220

262.7

[M+Na-2H]-

685.28302

253.5

[M]+

664.30780

257.3

[M]-

664.30890

257.3

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

Chembl430083

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe