PubChemLite - Chembl3085313 (C41H52N4O4S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C41H52N4O4S/c1-4-7-24-48-25-26-49-38-16-11-32(12-17-38)33-13-20-40-35(27-33)28-34(10-8-9-23-44(40)21-5-2)41(46)43-36-14-18-39(19-15-36)50(47)30-37-29-42-31-45(37)22-6-3/h11-20,27-29,31H,4-10,21-26,30H2,1-3H3,(H,43,46)/b34-28+/t50-/m0/s1

InChIKey

VESCHKKPSXNEJA-IXLORIGOSA-N

Compound name

(6E)-9-[4-(2-butoxyethoxy)phenyl]-1-propyl-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-2,3,4,5-tetrahydro-1-benzazonine-6-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	230.2
[M+Na]+	719.36012	223.5
[M-H]-	695.36362	226.5
[M+NH4]+	714.40472	226.6
[M+K]+	735.33406	224.4
[M+H-H2O]+	679.36816	217.8
[M+HCOO]-	741.36910	226.6
[M+CH3COO]-	755.38475	226.4
[M+Na-2H]-	717.34557	225.8
[M]+	696.37035	226.4
[M]-	696.37145	226.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

697.37818

230.2

[M+Na]+

719.36012

223.5

[M-H]-

695.36362

226.5

[M+NH4]+

714.40472

226.6

[M+K]+

735.33406

224.4

[M+H-H2O]+

679.36816

217.8

[M+HCOO]-

741.36910

226.6

[M+CH3COO]-

755.38475

226.4

[M+Na-2H]-

717.34557

225.8

[M]+

696.37035

226.4

[M]-

696.37145

226.4

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

Chembl3085313

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe