PubChemLite - Schembl5657147 (C39H48N4O4S)

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)CC(C)C

InChI

InChI=1S/C39H48N4O4S/c1-5-7-22-46-23-24-47-35-13-8-30(9-14-35)31-10-17-37-33(25-31)26-32(18-20-43(37)27-29(3)4)39(44)41-34-11-15-36(16-12-34)48(45)28-38-40-19-21-42(38)6-2/h8-17,19,21,25-26,29H,5-7,18,20,22-24,27-28H2,1-4H3,(H,41,44)

InChIKey

PEFQBTZIBABXLQ-UHFFFAOYSA-N

Compound name

7-[4-(2-butoxyethoxy)phenyl]-N-[4-[(1-ethylimidazol-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]+	669.34688	267.6
[M+Na]+	691.32882	267.9
[M-H]-	667.33232	276.7
[M+NH4]+	686.37342	265.6
[M+K]+	707.30276	266.5
[M+H-H2O]+	651.33686	254.9
[M+HCOO]-	713.33780	275.1
[M+CH3COO]-	727.35345	271.6
[M+Na-2H]-	689.31427	259.3
[M]+	668.33905	271.7
[M]-	668.34015	271.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

669.34688

267.6

[M+Na]+

691.32882

267.9

[M-H]-

667.33232

276.7

[M+NH4]+

686.37342

265.6

[M+K]+

707.30276

266.5

[M+H-H2O]+

651.33686

254.9

[M+HCOO]-

713.33780

275.1

[M+CH3COO]-

727.35345

271.6

[M+Na-2H]-

689.31427

259.3

[M]+

668.33905

271.7

[M]-

668.34015

271.7

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

Schembl5657147

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe