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-trifluoromethyl-benzamide (C29H28F3N5O4)

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)C(F)(F)F

InChI

InChI=1S/C29H28F3N5O4/c1-17-21(34-24(38)18-8-10-19(11-9-18)29(30,31)32)12-13-22-23(17)25(39)41-27(35-22)36-28(2,3)26(40)37(4)16-14-20-7-5-6-15-33-20/h5-13,15H,14,16H2,1-4H3,(H,34,38)(H,35,36)

InChIKey

JSOXUCITKNKDLB-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-(trifluoromethyl)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]+	568.21663	238.7
[M+Na]+	590.19857	243.6
[M-H]-	566.20207	244.6
[M+NH4]+	585.24317	238.6
[M+K]+	606.17251	240.1
[M+H-H2O]+	550.20661	223.5
[M+HCOO]-	612.20755	251.1
[M+CH3COO]-	626.22320	264.8
[M+Na-2H]-	588.18402	241.3
[M]+	567.20880	239.3
[M]-	567.20990	239.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

568.21663

238.7

[M+Na]+

590.19857

243.6

[M-H]-

566.20207

244.6

[M+NH4]+

585.24317

238.6

[M+K]+

606.17251

240.1

[M+H-H2O]+

550.20661

223.5

[M+HCOO]-

612.20755

251.1

[M+CH3COO]-

626.22320

264.8

[M+Na-2H]-

588.18402

241.3

[M]+

567.20880

239.3

[M]-

567.20990

239.3

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-trifluoromethyl-benzamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe