PubChemLite - {5-methyl-2-[2-methyl-1s-(methyl-pyridin-2-ylmethyl-carbamoyl)-propylamino]-4-oxo-4h-benzo[d][1,3]oxazin-6-yl}-carbamic acid tert-butyl ester (C26H33N5O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H33N5O5/c1-8-30(20-11-9-10-14-27-20)25(34)31(15-16(2)3)23-28-19-13-12-18(17(4)21(19)22(32)35-23)29-24(33)36-26(5,6)7/h9-14,16H,8,15H2,1-7H3,(H,29,33)

InChIKey

NZFYRWMWJVTMPI-UHFFFAOYSA-N

Compound name

tert-butyl N-[2-[[ethyl(pyridin-2-yl)carbamoyl]-(2-methylpropyl)amino]-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]+	496.25545	223.8
[M+Na]+	518.23739	227.4
[M-H]-	494.24089	231.9
[M+NH4]+	513.28199	227.9
[M+K]+	534.21133	228.2
[M+H-H2O]+	478.24543	212.3
[M+HCOO]-	540.24637	241.0
[M+CH3COO]-	554.26202	255.7
[M+Na-2H]-	516.22284	225.3
[M]+	495.24762	231.4
[M]-	495.24872	231.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.25545

223.8

[M+Na]+

518.23739

227.4

[M-H]-

494.24089

231.9

[M+NH4]+

513.28199

227.9

[M+K]+

534.21133

228.2

[M+H-H2O]+

478.24543

212.3

[M+HCOO]-

540.24637

241.0

[M+CH3COO]-

554.26202

255.7

[M+Na-2H]-

516.22284

225.3

[M]+

495.24762

231.4

[M]-

495.24872

231.4

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-(methyl-pyridin-2-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

Literature stripe

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