Schembl4050699 (C32H35N3O6S)

Structural Information

Molecular Formula

SMILES

CSC1=CC=CC(=C1)NC(=O)C2C3C=CC4(C2C(=O)N(C4C(=O)NC5CCCCC5)CC6COC7=CC=CC=C7O6)O3

InChI

InChI=1S/C32H35N3O6S/c1-42-22-11-7-10-20(16-22)34-29(36)26-25-14-15-32(41-25)27(26)31(38)35(28(32)30(37)33-19-8-3-2-4-9-19)17-21-18-39-23-12-5-6-13-24(23)40-21/h5-7,10-16,19,21,25-28H,2-4,8-9,17-18H2,1H3,(H,33,37)(H,34,36)

InChIKey

YAXUZSCFKGIITL-UHFFFAOYSA-N

Compound name

2-N-cyclohexyl-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

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]+	590.231976	228.0
[M+Na]+	612.213918	229.2
[M-H]-	588.217424	241.2
[M+NH4]+	607.258523	235.2
[M+K]+	628.187858	229.1
[M+H-H2O]+	572.221960	223.5
[M+HCOO]-	634.222901	232.6
[M+CH3COO]-	648.238551	233.3
[M+Na-2H]-	610.199366	223.0
[M]+	589.22415142	229.8
[M]-	589.22524858	229.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

590.231976

228.0

[M+Na]+

612.213918

229.2

[M-H]-

588.217424

241.2

[M+NH4]+

607.258523

235.2

[M+K]+

628.187858

229.1

[M+H-H2O]+

572.221960

223.5

[M+HCOO]-

634.222901

232.6

[M+CH3COO]-

648.238551

233.3

[M+Na-2H]-

610.199366

223.0

[M]+

589.22415142

229.8

[M]-

589.22524858

229.8

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

Schembl4050699

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe