PubChemLite - Schembl5657204 (C41H52N4O4S)

Structural Information

Molecular Formula

SMILES

CCCCOCCOC1=CC=C(C=C1)C2=CC3=C(C=C2)N(CCC(=C3)C(=O)NC4=CC=C(C=C4)S(=O)CC5=NC=CN5CC(C)C)CC(C)C

InChI

InChI=1S/C41H52N4O4S/c1-6-7-22-48-23-24-49-37-13-8-32(9-14-37)33-10-17-39-35(25-33)26-34(18-20-44(39)27-30(2)3)41(46)43-36-11-15-38(16-12-36)50(47)29-40-42-19-21-45(40)28-31(4)5/h8-17,19,21,25-26,30-31H,6-7,18,20,22-24,27-29H2,1-5H3,(H,43,46)

InChIKey

RCWLJWKFFHVWIB-UHFFFAOYSA-N

Compound name

7-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[[1-(2-methylpropyl)imidazol-2-yl]methylsulfinyl]phenyl]-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	273.4
[M+Na]+	719.36012	272.4
[M-H]-	695.36362	282.1
[M+NH4]+	714.40472	270.2
[M+K]+	735.33406	271.6
[M+H-H2O]+	679.36816	260.7
[M+HCOO]-	741.36910	279.4
[M+CH3COO]-	755.38475	277.3
[M+Na-2H]-	717.34557	263.7
[M]+	696.37035	277.6
[M]-	696.37145	277.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

697.37818

273.4

[M+Na]+

719.36012

272.4

[M-H]-

695.36362

282.1

[M+NH4]+

714.40472

270.2

[M+K]+

735.33406

271.6

[M+H-H2O]+

679.36816

260.7

[M+HCOO]-

741.36910

279.4

[M+CH3COO]-

755.38475

277.3

[M+Na-2H]-

717.34557

263.7

[M]+

696.37035

277.6

[M]-

696.37145

277.6

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

Schembl5657204

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe