PubChemLite - Mk-2461 (C24H25N5O5S)

Structural Information

Molecular Formula

SMILES

CN1C=C(C=N1)C2=CC3=C(C=CC4=C(C3=O)C=C(C=C4)NS(=O)(=O)N(C)C[C@@H]5COCCO5)N=C2

InChI

InChI=1S/C24H25N5O5S/c1-28-13-18(12-26-28)17-9-22-23(25-11-17)6-4-16-3-5-19(10-21(16)24(22)30)27-35(31,32)29(2)14-20-15-33-7-8-34-20/h3-6,9-13,20,27H,7-8,14-15H2,1-2H3/t20-/m1/s1

InChIKey

JGEBLDKNWBUGRZ-HXUWFJFHSA-N

Compound name

14-[[[(2R)-1,4-dioxan-2-yl]methyl-methylsulfamoyl]amino]-5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene

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]+	496.16493	223.7
[M+Na]+	518.14687	235.2
[M+NH4]+	513.19147	227.8
[M+K]+	534.12081	230.5
[M-H]-	494.15037	230.2
[M+Na-2H]-	516.13232	228.5
[M]+	495.15710	227.6
[M]-	495.15820	227.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.16493

223.7

[M+Na]+

518.14687

235.2

[M+NH4]+

513.19147

227.8

[M+K]+

534.12081

230.5

[M-H]-

494.15037

230.2

[M+Na-2H]-

516.13232

228.5

[M]+

495.15710

227.6

[M]-

495.15820

227.6

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

Mk-2461

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe