PubChemLite - 2,5-dimethyl-furan-3-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 (C28H31N5O5)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(O1)C)C(=O)NC2=C(C3=C(C=C2)N=C(OC3=O)NC(C)(C)C(=O)N(C)CCC4=CC=CC=N4)C

InChI

InChI=1S/C28H31N5O5/c1-16-15-20(18(3)37-16)24(34)30-21-10-11-22-23(17(21)2)25(35)38-27(31-22)32-28(4,5)26(36)33(6)14-12-19-9-7-8-13-29-19/h7-11,13,15H,12,14H2,1-6H3,(H,30,34)(H,31,32)

InChIKey

LUJFLAJRQIZGPT-UHFFFAOYSA-N

Compound name

2,5-dimethyl-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]furan-3-carboxamide

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]+	518.23982	232.3
[M+Na]+	540.22176	238.5
[M-H]-	516.22526	244.1
[M+NH4]+	535.26636	235.3
[M+K]+	556.19570	237.5
[M+H-H2O]+	500.22980	221.0
[M+HCOO]-	562.23074	251.3
[M+CH3COO]-	576.24639	258.0
[M+Na-2H]-	538.20721	233.6
[M]+	517.23199	240.9
[M]-	517.23309	240.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.23982

232.3

[M+Na]+

540.22176

238.5

[M-H]-

516.22526

244.1

[M+NH4]+

535.26636

235.3

[M+K]+

556.19570

237.5

[M+H-H2O]+

500.22980

221.0

[M+HCOO]-

562.23074

251.3

[M+CH3COO]-

576.24639

258.0

[M+Na-2H]-

538.20721

233.6

[M]+

517.23199

240.9

[M]-

517.23309

240.9

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

2,5-dimethyl-furan-3-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

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