PubChemLite - Mk-8033 (C25H21N5O3S)

Structural Information

Molecular Formula

SMILES

CN1C=C(C=N1)C2=CC3=C(C=CC4=C(C3=O)C=C(C=C4)CS(=O)(=O)NCC5=CC=CC=N5)N=C2

InChI

InChI=1S/C25H21N5O3S/c1-30-15-20(13-28-30)19-11-23-24(27-12-19)8-7-18-6-5-17(10-22(18)25(23)31)16-34(32,33)29-14-21-4-2-3-9-26-21/h2-13,15,29H,14,16H2,1H3

InChIKey

VMJFTOSOFDEKTM-UHFFFAOYSA-N

Compound name

1-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-(pyridin-2-ylmethyl)methanesulfonamide

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]+	472.14378	221.3
[M+Na]+	494.12572	232.4
[M-H]-	470.12922	230.6
[M+NH4]+	489.17032	227.7
[M+K]+	510.09966	229.1
[M+H-H2O]+	454.13376	210.7
[M+HCOO]-	516.13470	236.0
[M+CH3COO]-	530.15035	229.4
[M+Na-2H]-	492.11117	225.6
[M]+	471.13595	225.9
[M]-	471.13705	225.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.14378

221.3

[M+Na]+

494.12572

232.4

[M-H]-

470.12922

230.6

[M+NH4]+

489.17032

227.7

[M+K]+

510.09966

229.1

[M+H-H2O]+

454.13376

210.7

[M+HCOO]-

516.13470

236.0

[M+CH3COO]-

530.15035

229.4

[M+Na-2H]-

492.11117

225.6

[M]+

471.13595

225.9

[M]-

471.13705

225.9

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

Mk-8033

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe