PubChemLite - 3-chloro-n-[2-[[1,1-dimethyl-2-[methyl-[2-(2-pyridyl)ethyl]amino]-2-oxo-ethyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]thiophene-2-carboxamide (C26H26ClN5O4S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC2=C1C(=O)OC(=N2)NC(C)(C)C(=O)N(C)CCC3=CC=CC=N3)NC(=O)C4=C(C=CS4)Cl

InChI

InChI=1S/C26H26ClN5O4S/c1-15-18(29-22(33)21-17(27)11-14-37-21)8-9-19-20(15)23(34)36-25(30-19)31-26(2,3)24(35)32(4)13-10-16-7-5-6-12-28-16/h5-9,11-12,14H,10,13H2,1-4H3,(H,29,33)(H,30,31)

InChIKey

RBKBURPHOJVEPZ-UHFFFAOYSA-N

Compound name

3-chloro-N-[5-methyl-2-[[2-methyl-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]thiophene-2-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]+	540.14668	230.4
[M+Na]+	562.12862	237.5
[M-H]-	538.13212	241.4
[M+NH4]+	557.17322	235.5
[M+K]+	578.10256	233.4
[M+H-H2O]+	522.13666	220.8
[M+HCOO]-	584.13760	242.1
[M+CH3COO]-	598.15325	254.4
[M+Na-2H]-	560.11407	231.8
[M]+	539.13885	241.0
[M]-	539.13995	241.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.14668

230.4

[M+Na]+

562.12862

237.5

[M-H]-

538.13212

241.4

[M+NH4]+

557.17322

235.5

[M+K]+

578.10256

233.4

[M+H-H2O]+

522.13666

220.8

[M+HCOO]-

584.13760

242.1

[M+CH3COO]-

598.15325

254.4

[M+Na-2H]-

560.11407

231.8

[M]+

539.13885

241.0

[M]-

539.13995

241.0

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

3-chloro-n-[2-[[1,1-dimethyl-2-[methyl-[2-(2-pyridyl)ethyl]amino]-2-oxo-ethyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]thiophene-2-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe