PubChemLite - Abt-072 (C24H27N3O5S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC(=CC(=C1OC)/C=C/C2=CC=C(C=C2)NS(=O)(=O)C)N3C=CC(=O)NC3=O

InChI

InChI=1S/C24H27N3O5S/c1-24(2,3)20-15-19(27-13-12-21(28)25-23(27)29)14-17(22(20)32-4)9-6-16-7-10-18(11-8-16)26-33(5,30)31/h6-15,26H,1-5H3,(H,25,28,29)/b9-6+

InChIKey

XMZSTQYSBYEENY-RMKNXTFCSA-N

Compound name

N-[4-[(E)-2-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]ethenyl]phenyl]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]+	470.17442	214.5
[M+Na]+	492.15636	222.7
[M-H]-	468.15986	220.9
[M+NH4]+	487.20096	219.4
[M+K]+	508.13030	215.6
[M+H-H2O]+	452.16440	204.3
[M+HCOO]-	514.16534	226.9
[M+CH3COO]-	528.18099	233.5
[M+Na-2H]-	490.14181	216.1
[M]+	469.16659	219.2
[M]-	469.16769	219.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.17442

214.5

[M+Na]+

492.15636

222.7

[M-H]-

468.15986

220.9

[M+NH4]+

487.20096

219.4

[M+K]+

508.13030

215.6

[M+H-H2O]+

452.16440

204.3

[M+HCOO]-

514.16534

226.9

[M+CH3COO]-

528.18099

233.5

[M+Na-2H]-

490.14181

216.1

[M]+

469.16659

219.2

[M]-

469.16769

219.2

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

Abt-072

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe