PubChemLite - Chembl3085307 (C40H50N4O4S)

Structural Information

Molecular Formula

SMILES

CCCCOCCOC1=CC=C(C=C1)C2=CC/3=C(C=C2)N(CCC/C(=C3)/C(=O)NC4=CC=C(C=C4)[S@@](=O)CC5=CN=CN5CCC)CCC

InChI

InChI=1S/C40H50N4O4S/c1-4-7-23-47-24-25-48-37-15-10-31(11-16-37)32-12-19-39-34(26-32)27-33(9-8-22-43(39)20-5-2)40(45)42-35-13-17-38(18-14-35)49(46)29-36-28-41-30-44(36)21-6-3/h10-19,26-28,30H,4-9,20-25,29H2,1-3H3,(H,42,45)/b33-27+/t49-/m0/s1

InChIKey

NULMTHNUHZPDMN-YMDOTSNGSA-N

Compound name

(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-propyl-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-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]+	683.36258	216.8
[M+Na]+	705.34452	218.6
[M-H]-	681.34802	220.2
[M+NH4]+	700.38912	215.7
[M+K]+	721.31846	215.7
[M+H-H2O]+	665.35256	209.4
[M+HCOO]-	727.35350	219.9
[M+CH3COO]-	741.36915	262.5
[M+Na-2H]-	703.32997	210.3
[M]+	682.35475	219.2
[M]-	682.35585	219.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

683.36258

216.8

[M+Na]+

705.34452

218.6

[M-H]-

681.34802

220.2

[M+NH4]+

700.38912

215.7

[M+K]+

721.31846

215.7

[M+H-H2O]+

665.35256

209.4

[M+HCOO]-

727.35350

219.9

[M+CH3COO]-

741.36915

262.5

[M+Na-2H]-

703.32997

210.3

[M]+

682.35475

219.2

[M]-

682.35585

219.2

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

Chembl3085307

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe