PubChemLite - Schembl5657496 (C41H52N4O4S)

Structural Information

Molecular Formula

SMILES

CCCCN1C=CN=C1CS(=O)C2=CC=C(C=C2)NC(=O)C3=CC4=C(C=CC(=C4)C5=CC=C(C=C5)OCCOCCCC)N(CC3)CC(C)C

InChI

InChI=1S/C41H52N4O4S/c1-5-7-21-44-23-20-42-40(44)30-50(47)38-16-12-36(13-17-38)43-41(46)34-19-22-45(29-31(3)4)39-18-11-33(27-35(39)28-34)32-9-14-37(15-10-32)49-26-25-48-24-8-6-2/h9-18,20,23,27-28,31H,5-8,19,21-22,24-26,29-30H2,1-4H3,(H,43,46)

InChIKey

QWSHONQSTIJRKL-UHFFFAOYSA-N

Compound name

7-[4-(2-butoxyethoxy)phenyl]-N-[4-[(1-butylimidazol-2-yl)methylsulfinyl]phenyl]-1-(2-methylpropyl)-2,3-dihydro-1-benzazepine-4-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]+	697.37818	274.8
[M+Na]+	719.36012	274.2
[M-H]-	695.36362	283.4
[M+NH4]+	714.40472	271.7
[M+K]+	735.33406	272.5
[M+H-H2O]+	679.36816	261.7
[M+HCOO]-	741.36910	281.7
[M+CH3COO]-	755.38475	276.6
[M+Na-2H]-	717.34557	265.7
[M]+	696.37035	279.3
[M]-	696.37145	279.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

697.37818

274.8

[M+Na]+

719.36012

274.2

[M-H]-

695.36362

283.4

[M+NH4]+

714.40472

271.7

[M+K]+

735.33406

272.5

[M+H-H2O]+

679.36816

261.7

[M+HCOO]-

741.36910

281.7

[M+CH3COO]-

755.38475

276.6

[M+Na-2H]-

717.34557

265.7

[M]+

696.37035

279.3

[M]-

696.37145

279.3

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

Schembl5657496

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe