PubChemLite - Tulmimetostat (C28H36ClN3O5S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C(=O)N1)CNC(=O)C2=CC(=C3C(=C2C)O[C@@](O3)(C)C4CCC(CC4)N5CC(C5)OC)Cl)SC

InChI

InChI=1S/C28H36ClN3O5S/c1-15-10-23(38-5)21(27(34)31-15)12-30-26(33)20-11-22(29)25-24(16(20)2)36-28(3,37-25)17-6-8-18(9-7-17)32-13-19(14-32)35-4/h10-11,17-19H,6-9,12-14H2,1-5H3,(H,30,33)(H,31,34)/t17?,18?,28-/m1/s1

InChIKey

CAAWBLRXQXMGHV-WOLMIXIISA-N

Compound name

(2R)-7-chloro-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-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]+	562.21368	228.0
[M+Na]+	584.19562	231.5
[M-H]-	560.19912	237.1
[M+NH4]+	579.24022	226.0
[M+K]+	600.16956	231.2
[M+H-H2O]+	544.20366	214.0
[M+HCOO]-	606.20460	227.9
[M+CH3COO]-	620.22025	253.7
[M+Na-2H]-	582.18107	221.1
[M]+	561.20585	241.5
[M]-	561.20695	241.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

562.21368

228.0

[M+Na]+

584.19562

231.5

[M-H]-

560.19912

237.1

[M+NH4]+

579.24022

226.0

[M+K]+

600.16956

231.2

[M+H-H2O]+

544.20366

214.0

[M+HCOO]-

606.20460

227.9

[M+CH3COO]-

620.22025

253.7

[M+Na-2H]-

582.18107

221.1

[M]+

561.20585

241.5

[M]-

561.20695

241.5

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

Tulmimetostat

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe