PubChemLite - Biphenyl-4-carboxylic acid-(5-methyl-2-{1-methyl-1-[methyl-(2-pyridin-2-yl-ethyl)-carbamoyl]-ethylamino}-4-oxo-4h-benzo[d][1,3]oxazin-6-yl)-amide (C34H33N5O4)

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)C5=CC=CC=C5

InChI

InChI=1S/C34H33N5O4/c1-22-27(36-30(40)25-15-13-24(14-16-25)23-10-6-5-7-11-23)17-18-28-29(22)31(41)43-33(37-28)38-34(2,3)32(42)39(4)21-19-26-12-8-9-20-35-26/h5-18,20H,19,21H2,1-4H3,(H,36,40)(H,37,38)

InChIKey

CQNILNDEFIVXHI-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-phenylbenzamide

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]+	576.26051	243.4
[M+Na]+	598.24245	246.1
[M-H]-	574.24595	255.2
[M+NH4]+	593.28705	241.9
[M+K]+	614.21639	242.5
[M+H-H2O]+	558.25049	228.4
[M+HCOO]-	620.25143	259.6
[M+CH3COO]-	634.26708	267.6
[M+Na-2H]-	596.22790	246.5
[M]+	575.25268	246.1
[M]-	575.25378	246.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

576.26051

243.4

[M+Na]+

598.24245

246.1

[M-H]-

574.24595

255.2

[M+NH4]+

593.28705

241.9

[M+K]+

614.21639

242.5

[M+H-H2O]+

558.25049

228.4

[M+HCOO]-

620.25143

259.6

[M+CH3COO]-

634.26708

267.6

[M+Na-2H]-

596.22790

246.5

[M]+

575.25268

246.1

[M]-

575.25378

246.1

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

Biphenyl-4-carboxylic acid-(5-methyl-2-{1-methyl-1-[methyl-(2-pyridin-2-yl-ethyl)-carbamoyl]-ethylamino}-4-oxo-4h-benzo[d][1,3]oxazin-6-yl)-amide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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