PubChemLite - {5-methyl-2-[3-methyl-1s-(methyl-pyridin-2-ylmethyl-carbamoyl)-butylamino]-4-oxo-4h-benzo[d][1,3]oxazin-6-yl}-carbamic acid tert-butyl ester (C27H35N5O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H35N5O5/c1-8-31(21-11-9-10-15-28-21)26(35)32(16-14-17(2)3)24-29-20-13-12-19(18(4)22(20)23(33)36-24)30-25(34)37-27(5,6)7/h9-13,15,17H,8,14,16H2,1-7H3,(H,30,34)

InChIKey

SQJCOCWCZVPBAJ-UHFFFAOYSA-N

Compound name

tert-butyl N-[2-[[ethyl(pyridin-2-yl)carbamoyl]-(3-methylbutyl)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]+	510.27110	228.3
[M+Na]+	532.25304	231.5
[M-H]-	508.25654	236.1
[M+NH4]+	527.29764	231.8
[M+K]+	548.22698	232.1
[M+H-H2O]+	492.26108	216.6
[M+HCOO]-	554.26202	245.1
[M+CH3COO]-	568.27767	258.5
[M+Na-2H]-	530.23849	229.3
[M]+	509.26327	236.2
[M]-	509.26437	236.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.27110

228.3

[M+Na]+

532.25304

231.5

[M-H]-

508.25654

236.1

[M+NH4]+

527.29764

231.8

[M+K]+

548.22698

232.1

[M+H-H2O]+

492.26108

216.6

[M+HCOO]-

554.26202

245.1

[M+CH3COO]-

568.27767

258.5

[M+Na-2H]-

530.23849

229.3

[M]+

509.26327

236.2

[M]-

509.26437

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-2-[3-methyl-1s-(methyl-pyridin-2-ylmethyl-carbamoyl)-butylamino]-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

Patent stripe