PubChemLite - (5-methyl-2-{methyl-[1s-(methyl-pyridin-2-yl-methyl-carbamoyl)-ethyl]-amino}-4-oxo-4h-benzo[d][1,3]oxazin-6-yl)-carbamic acid tert-butyl ester (C25H31N5O5)

Structural Information

Molecular Formula

SMILES

CCN(C1=CC=CC=N1)C(=O)CCN(C)C2=NC3=C(C(=C(C=C3)NC(=O)OC(C)(C)C)C)C(=O)O2

InChI

InChI=1S/C25H31N5O5/c1-7-30(19-10-8-9-14-26-19)20(31)13-15-29(6)23-27-18-12-11-17(16(2)21(18)22(32)34-23)28-24(33)35-25(3,4)5/h8-12,14H,7,13,15H2,1-6H3,(H,28,33)

InChIKey

MOXHVVCQHHNRSE-UHFFFAOYSA-N

Compound name

tert-butyl N-[2-[[3-[ethyl(pyridin-2-yl)amino]-3-oxopropyl]-methylamino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate

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]+	482.23978	220.0
[M+Na]+	504.22172	224.3
[M-H]-	480.22522	228.1
[M+NH4]+	499.26632	224.6
[M+K]+	520.19566	224.5
[M+H-H2O]+	464.22976	208.3
[M+HCOO]-	526.23070	238.5
[M+CH3COO]-	540.24635	252.5
[M+Na-2H]-	502.20717	222.9
[M]+	481.23195	227.8
[M]-	481.23305	227.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.23978

220.0

[M+Na]+

504.22172

224.3

[M-H]-

480.22522

228.1

[M+NH4]+

499.26632

224.6

[M+K]+

520.19566

224.5

[M+H-H2O]+

464.22976

208.3

[M+HCOO]-

526.23070

238.5

[M+CH3COO]-

540.24635

252.5

[M+Na-2H]-

502.20717

222.9

[M]+

481.23195

227.8

[M]-

481.23305

227.8

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

(5-methyl-2-{methyl-[1s-(methyl-pyridin-2-yl-methyl-carbamoyl)-ethyl]-amino}-4-oxo-4h-benzo[d][1,3]oxazin-6-yl)-carbamic acid tert-butyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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