PubChemLite - Schembl5655414 (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=CN=CN5CCC)CCC

InChI

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

InChIKey

VZIVDMGEPXPBTB-UHFFFAOYSA-N

Compound name

7-[4-(2-butoxyethoxy)phenyl]-1-propyl-N-[4-[(3-propylimidazol-4-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]+	669.34688	268.8
[M+Na]+	691.32882	269.4
[M-H]-	667.33232	277.7
[M+NH4]+	686.37342	266.8
[M+K]+	707.30276	267.3
[M+H-H2O]+	651.33686	255.6
[M+HCOO]-	713.33780	277.2
[M+CH3COO]-	727.35345	270.8
[M+Na-2H]-	689.31427	261.1
[M]+	668.33905	273.2
[M]-	668.34015	273.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

669.34688

268.8

[M+Na]+

691.32882

269.4

[M-H]-

667.33232

277.7

[M+NH4]+

686.37342

266.8

[M+K]+

707.30276

267.3

[M+H-H2O]+

651.33686

255.6

[M+HCOO]-

713.33780

277.2

[M+CH3COO]-

727.35345

270.8

[M+Na-2H]-

689.31427

261.1

[M]+

668.33905

273.2

[M]-

668.34015

273.2

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

Schembl5655414

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe