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

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC2=C1C(=O)OC(=N2)N(CC(C)C)C(=O)NCC3=CC=NC=C3)NC(=O)OC(C)(C)C

InChI

InChI=1S/C25H31N5O5/c1-15(2)14-30(22(32)27-13-17-9-11-26-12-10-17)23-28-19-8-7-18(16(3)20(19)21(31)34-23)29-24(33)35-25(4,5)6/h7-12,15H,13-14H2,1-6H3,(H,27,32)(H,29,33)

InChIKey

JHTOTEGBWGEYQL-UHFFFAOYSA-N

Compound name

tert-butyl N-[5-methyl-2-[2-methylpropyl(pyridin-4-ylmethylcarbamoyl)amino]-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	220.2
[M+Na]+	504.22172	224.1
[M-H]-	480.22522	227.0
[M+NH4]+	499.26632	224.2
[M+K]+	520.19566	223.7
[M+H-H2O]+	464.22976	208.9
[M+HCOO]-	526.23070	237.2
[M+CH3COO]-	540.24635	249.8
[M+Na-2H]-	502.20717	222.7
[M]+	481.23195	226.2
[M]-	481.23305	226.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.23978

220.2

[M+Na]+

504.22172

224.1

[M-H]-

480.22522

227.0

[M+NH4]+

499.26632

224.2

[M+K]+

520.19566

223.7

[M+H-H2O]+

464.22976

208.9

[M+HCOO]-

526.23070

237.2

[M+CH3COO]-

540.24635

249.8

[M+Na-2H]-

502.20717

222.7

[M]+

481.23195

226.2

[M]-

481.23305

226.2

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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