PubChemLite - Schembl6954130 (C24H26ClN5O3S)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC(=N2)Cl)N(C(=O)C3=C1N=CC(=C3)CCC4=CC=C(C=C4)N(C)S(=O)(=O)C)C

InChI

InChI=1S/C24H26ClN5O3S/c1-5-30-22-19(24(31)28(2)20-12-13-21(25)27-23(20)30)14-17(15-26-22)7-6-16-8-10-18(11-9-16)29(3)34(4,32)33/h8-15H,5-7H2,1-4H3

InChIKey

MOZKFAHMKGWFHM-UHFFFAOYSA-N

Compound name

N-[4-[2-(5-chloro-2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethyl]phenyl]-N-methylmethanesulfonamide

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]+	500.15178	221.0
[M+Na]+	522.13372	230.9
[M-H]-	498.13722	226.9
[M+NH4]+	517.17832	226.6
[M+K]+	538.10766	229.5
[M+H-H2O]+	482.14176	209.6
[M+HCOO]-	544.14270	226.2
[M+CH3COO]-	558.15835	228.0
[M+Na-2H]-	520.11917	222.5
[M]+	499.14395	226.9
[M]-	499.14505	226.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.15178

221.0

[M+Na]+

522.13372

230.9

[M-H]-

498.13722

226.9

[M+NH4]+

517.17832

226.6

[M+K]+

538.10766

229.5

[M+H-H2O]+

482.14176

209.6

[M+HCOO]-

544.14270

226.2

[M+CH3COO]-

558.15835

228.0

[M+Na-2H]-

520.11917

222.5

[M]+

499.14395

226.9

[M]-

499.14505

226.9

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

Schembl6954130

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe