PubChemLite - Chembl3085310 (C39H49N5O4S)

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=NN=CN5CCC)CCC

InChI

InChI=1S/C39H49N5O4S/c1-4-7-23-47-24-25-48-35-15-10-30(11-16-35)31-12-19-37-33(26-31)27-32(9-8-22-43(37)20-5-2)39(45)41-34-13-17-36(18-14-34)49(46)28-38-42-40-29-44(38)21-6-3/h10-19,26-27,29H,4-9,20-25,28H2,1-3H3,(H,41,45)/b32-27+/t49-/m0/s1

InChIKey

HLGPSXKLUNQPCL-VBHLJGCZSA-N

Compound name

(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-propyl-N-[4-[(S)-(4-propyl-1,2,4-triazol-3-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]+	684.35778	215.3
[M+Na]+	706.33972	217.2
[M-H]-	682.34322	218.2
[M+NH4]+	701.38432	213.6
[M+K]+	722.31366	214.3
[M+H-H2O]+	666.34776	207.7
[M+HCOO]-	728.34870	218.0
[M+CH3COO]-	742.36435	262.4
[M+Na-2H]-	704.32517	209.1
[M]+	683.34995	217.7
[M]-	683.35105	217.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

684.35778

215.3

[M+Na]+

706.33972

217.2

[M-H]-

682.34322

218.2

[M+NH4]+

701.38432

213.6

[M+K]+

722.31366

214.3

[M+H-H2O]+

666.34776

207.7

[M+HCOO]-

728.34870

218.0

[M+CH3COO]-

742.36435

262.4

[M+Na-2H]-

704.32517

209.1

[M]+

683.34995

217.7

[M]-

683.35105

217.7

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

Chembl3085310

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe