PubChemLite - N-[2-[ethyl-[methyl-[2-(2-pyridyl)ethyl]carbamoyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]thiophene-2-carboxamide (C25H25N5O4S)

Structural Information

Molecular Formula

SMILES

CCN(C1=NC2=C(C(=C(C=C2)NC(=O)C3=CC=CS3)C)C(=O)O1)C(=O)N(C)CCC4=CC=CC=N4

InChI

InChI=1S/C25H25N5O4S/c1-4-30(25(33)29(3)14-12-17-8-5-6-13-26-17)24-28-19-11-10-18(16(2)21(19)23(32)34-24)27-22(31)20-9-7-15-35-20/h5-11,13,15H,4,12,14H2,1-3H3,(H,27,31)

InChIKey

CGSFKYFBPRAOAY-UHFFFAOYSA-N

Compound name

N-[2-[ethyl-[methyl(2-pyridin-2-ylethyl)carbamoyl]amino]-5-methyl-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]+	492.17000	219.4
[M+Na]+	514.15194	225.6
[M-H]-	490.15544	231.4
[M+NH4]+	509.19654	225.7
[M+K]+	530.12588	223.1
[M+H-H2O]+	474.15998	208.5
[M+HCOO]-	536.16092	237.9
[M+CH3COO]-	550.17657	249.0
[M+Na-2H]-	512.13739	220.3
[M]+	491.16217	228.3
[M]-	491.16327	228.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.17000

219.4

[M+Na]+

514.15194

225.6

[M-H]-

490.15544

231.4

[M+NH4]+

509.19654

225.7

[M+K]+

530.12588

223.1

[M+H-H2O]+

474.15998

208.5

[M+HCOO]-

536.16092

237.9

[M+CH3COO]-

550.17657

249.0

[M+Na-2H]-

512.13739

220.3

[M]+

491.16217

228.3

[M]-

491.16327

228.3

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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