PubChemLite - Tert-butyl n-[3-[[2-[ethyl-[methyl-[2-(2-pyridyl)ethyl]carbamoyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]amino]-3-oxo-propyl]carbamate (C28H36N6O6)

Structural Information

Molecular Formula

SMILES

CCN(C1=NC2=C(C(=C(C=C2)NC(=O)CCNC(=O)OC(C)(C)C)C)C(=O)O1)C(=O)N(C)CCC3=CC=CC=N3

InChI

InChI=1S/C28H36N6O6/c1-7-34(27(38)33(6)17-14-19-10-8-9-15-29-19)25-32-21-12-11-20(18(2)23(21)24(36)39-25)31-22(35)13-16-30-26(37)40-28(3,4)5/h8-12,15H,7,13-14,16-17H2,1-6H3,(H,30,37)(H,31,35)

InChIKey

DAOSMUHTORVMSX-UHFFFAOYSA-N

Compound name

tert-butyl N-[3-[[2-[ethyl-[methyl(2-pyridin-2-ylethyl)carbamoyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]amino]-3-oxopropyl]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]+	553.27693	237.3
[M+Na]+	575.25887	239.0
[M-H]-	551.26237	244.9
[M+NH4]+	570.30347	238.5
[M+K]+	591.23281	240.2
[M+H-H2O]+	535.26691	225.1
[M+HCOO]-	597.26785	255.1
[M+CH3COO]-	611.28350	267.6
[M+Na-2H]-	573.24432	239.0
[M]+	552.26910	245.3
[M]-	552.27020	245.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.27693

237.3

[M+Na]+

575.25887

239.0

[M-H]-

551.26237

244.9

[M+NH4]+

570.30347

238.5

[M+K]+

591.23281

240.2

[M+H-H2O]+

535.26691

225.1

[M+HCOO]-

597.26785

255.1

[M+CH3COO]-

611.28350

267.6

[M+Na-2H]-

573.24432

239.0

[M]+

552.26910

245.3

[M]-

552.27020

245.3

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

Tert-butyl n-[3-[[2-[ethyl-[methyl-[2-(2-pyridyl)ethyl]carbamoyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]amino]-3-oxo-propyl]carbamate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe