PubChemLite - Schembl5657125 (C39H49N5O4S)

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=NN5CCC)CC(C)C

InChI

InChI=1S/C39H49N5O4S/c1-5-7-21-47-22-23-48-36-13-8-30(9-14-36)31-10-17-38-33(24-31)25-32(18-20-43(38)27-29(3)4)39(45)41-34-11-15-37(16-12-34)49(46)28-35-26-40-42-44(35)19-6-2/h8-17,24-26,29H,5-7,18-23,27-28H2,1-4H3,(H,41,45)

InChIKey

ZZNRACDNOVBLKW-UHFFFAOYSA-N

Compound name

7-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(3-propyltriazol-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]+	684.35778	269.0
[M+Na]+	706.33972	269.5
[M-H]-	682.34322	277.0
[M+NH4]+	701.38432	265.3
[M+K]+	722.31366	267.8
[M+H-H2O]+	666.34776	255.2
[M+HCOO]-	728.34870	275.4
[M+CH3COO]-	742.36435	273.7
[M+Na-2H]-	704.32517	261.1
[M]+	683.34995	273.5
[M]-	683.35105	273.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

684.35778

269.0

[M+Na]+

706.33972

269.5

[M-H]-

682.34322

277.0

[M+NH4]+

701.38432

265.3

[M+K]+

722.31366

267.8

[M+H-H2O]+

666.34776

255.2

[M+HCOO]-

728.34870

275.4

[M+CH3COO]-

742.36435

273.7

[M+Na-2H]-

704.32517

261.1

[M]+

683.34995

273.5

[M]-

683.35105

273.5

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

Schembl5657125

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe