PubChemLite - N-(5-methyl-2-{1-methyl-1-[methyl-(2-pyridin-2-yl-ethyl)-carbamoyl]-ethylamino}-4-oxo-4h-benzo[d][1,3]oxazin-6-yl)-4-trifluoromethoxy-benzamide (C29H28F3N5O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC2=C1C(=O)OC(=N2)NC(C)(C)C(=O)N(C)CCC3=CC=CC=N3)NC(=O)C4=CC=C(C=C4)OC(F)(F)F

InChI

InChI=1S/C29H28F3N5O5/c1-17-21(34-24(38)18-8-10-20(11-9-18)42-29(30,31)32)12-13-22-23(17)25(39)41-27(35-22)36-28(2,3)26(40)37(4)16-14-19-7-5-6-15-33-19/h5-13,15H,14,16H2,1-4H3,(H,34,38)(H,35,36)

InChIKey

PLTPJDJXGFFBCK-UHFFFAOYSA-N

Compound name

N-[5-methyl-2-[[2-methyl-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]-4-(trifluoromethoxy)benzamide

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]+	584.21148	240.7
[M+Na]+	606.19342	245.2
[M-H]-	582.19692	246.6
[M+NH4]+	601.23802	239.8
[M+K]+	622.16736	242.7
[M+H-H2O]+	566.20146	225.3
[M+HCOO]-	628.20240	253.3
[M+CH3COO]-	642.21805	267.0
[M+Na-2H]-	604.17887	243.8
[M]+	583.20365	242.6
[M]-	583.20475	242.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

584.21148

240.7

[M+Na]+

606.19342

245.2

[M-H]-

582.19692

246.6

[M+NH4]+

601.23802

239.8

[M+K]+

622.16736

242.7

[M+H-H2O]+

566.20146

225.3

[M+HCOO]-

628.20240

253.3

[M+CH3COO]-

642.21805

267.0

[M+Na-2H]-

604.17887

243.8

[M]+

583.20365

242.6

[M]-

583.20475

242.6

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

N-(5-methyl-2-{1-methyl-1-[methyl-(2-pyridin-2-yl-ethyl)-carbamoyl]-ethylamino}-4-oxo-4h-benzo[d][1,3]oxazin-6-yl)-4-trifluoromethoxy-benzamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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