PubChemLite - {2-[2,2-dimethyl-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)C)C2=NC3=C(C=C(C=C3)NC(=O)OC(C)(C)C)C(=O)O2

InChI

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

InChIKey

NUVACXLSEKHOEZ-UHFFFAOYSA-N

Compound name

tert-butyl N-[2-[2,2-dimethylpropyl-[ethyl(pyridin-2-yl)carbamoyl]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]+	496.25545	222.5
[M+Na]+	518.23739	225.9
[M-H]-	494.24089	230.5
[M+NH4]+	513.28199	226.6
[M+K]+	534.21133	226.8
[M+H-H2O]+	478.24543	211.3
[M+HCOO]-	540.24637	239.1
[M+CH3COO]-	554.26202	253.2
[M+Na-2H]-	516.22284	227.2
[M]+	495.24762	229.6
[M]-	495.24872	229.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.25545

222.5

[M+Na]+

518.23739

225.9

[M-H]-

494.24089

230.5

[M+NH4]+

513.28199

226.6

[M+K]+

534.21133

226.8

[M+H-H2O]+

478.24543

211.3

[M+HCOO]-

540.24637

239.1

[M+CH3COO]-

554.26202

253.2

[M+Na-2H]-

516.22284

227.2

[M]+

495.24762

229.6

[M]-

495.24872

229.6

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

{2-[2,2-dimethyl-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

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