PubChemLite - (5-methyl-4-oxo-2-{2-phenyl-1s-[(pyridin-3-ylmethyl)-carbamoyl]-ethylamino}-4h-benzo[d][1,3]oxazin-6-yl)-carbamic acid tert-butyl ester (C29H31N5O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC2=C1C(=O)OC(=N2)N(CCC3=CC=CC=C3)C(=O)NCC4=CN=CC=C4)NC(=O)OC(C)(C)C

InChI

InChI=1S/C29H31N5O5/c1-19-22(33-28(37)39-29(2,3)4)12-13-23-24(19)25(35)38-27(32-23)34(16-14-20-9-6-5-7-10-20)26(36)31-18-21-11-8-15-30-17-21/h5-13,15,17H,14,16,18H2,1-4H3,(H,31,36)(H,33,37)

InChIKey

JQAWEHLZPOYYHK-UHFFFAOYSA-N

Compound name

tert-butyl N-[5-methyl-4-oxo-2-[2-phenylethyl(pyridin-3-ylmethylcarbamoyl)amino]-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]+	530.23982	231.3
[M+Na]+	552.22176	234.6
[M-H]-	528.22526	240.7
[M+NH4]+	547.26636	232.5
[M+K]+	568.19570	232.6
[M+H-H2O]+	512.22980	217.9
[M+HCOO]-	574.23074	248.8
[M+CH3COO]-	588.24639	256.5
[M+Na-2H]-	550.20721	235.4
[M]+	529.23199	236.2
[M]-	529.23309	236.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

530.23982

231.3

[M+Na]+

552.22176

234.6

[M-H]-

528.22526

240.7

[M+NH4]+

547.26636

232.5

[M+K]+

568.19570

232.6

[M+H-H2O]+

512.22980

217.9

[M+HCOO]-

574.23074

248.8

[M+CH3COO]-

588.24639

256.5

[M+Na-2H]-

550.20721

235.4

[M]+

529.23199

236.2

[M]-

529.23309

236.2

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe