PubChemLite - 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 (C26H27N5O4S)

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=CC=CS4

InChI

InChI=1S/C26H27N5O4S/c1-16-18(28-22(32)20-9-7-15-36-20)10-11-19-21(16)23(33)35-25(29-19)30-26(2,3)24(34)31(4)14-12-17-8-5-6-13-27-17/h5-11,13,15H,12,14H2,1-4H3,(H,28,32)(H,29,30)

InChIKey

UDASMIHSVGADGY-UHFFFAOYSA-N

Compound name

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]+	506.18566	222.8
[M+Na]+	528.16760	228.5
[M-H]-	504.17110	233.4
[M+NH4]+	523.21220	228.0
[M+K]+	544.14154	225.3
[M+H-H2O]+	488.17564	212.5
[M+HCOO]-	550.17658	239.0
[M+CH3COO]-	564.19223	249.9
[M+Na-2H]-	526.15305	225.3
[M]+	505.17783	230.4
[M]-	505.17893	230.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.18566

222.8

[M+Na]+

528.16760

228.5

[M-H]-

504.17110

233.4

[M+NH4]+

523.21220

228.0

[M+K]+

544.14154

225.3

[M+H-H2O]+

488.17564

212.5

[M+HCOO]-

550.17658

239.0

[M+CH3COO]-

564.19223

249.9

[M+Na-2H]-

526.15305

225.3

[M]+

505.17783

230.4

[M]-

505.17893

230.4

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

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