PubChemLite - Cyclobutanecarboxylic 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 (C26H31N5O4)

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)C4CCC4

InChI

InChI=1S/C26H31N5O4/c1-16-19(28-22(32)17-8-7-9-17)11-12-20-21(16)23(33)35-25(29-20)30-26(2,3)24(34)31(4)15-13-18-10-5-6-14-27-18/h5-6,10-12,14,17H,7-9,13,15H2,1-4H3,(H,28,32)(H,29,30)

InChIKey

VVEPZVQEEJASSB-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]cyclobutanecarboxamide

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]+	478.24488	223.2
[M+Na]+	500.22682	224.1
[M-H]-	476.23032	231.3
[M+NH4]+	495.27142	220.2
[M+K]+	516.20076	226.2
[M+H-H2O]+	460.23486	204.3
[M+HCOO]-	522.23580	238.0
[M+CH3COO]-	536.25145	251.1
[M+Na-2H]-	498.21227	224.3
[M]+	477.23705	233.7
[M]-	477.23815	233.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.24488

223.2

[M+Na]+

500.22682

224.1

[M-H]-

476.23032

231.3

[M+NH4]+

495.27142

220.2

[M+K]+

516.20076

226.2

[M+H-H2O]+

460.23486

204.3

[M+HCOO]-

522.23580

238.0

[M+CH3COO]-

536.25145

251.1

[M+Na-2H]-

498.21227

224.3

[M]+

477.23705

233.7

[M]-

477.23815

233.7

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

Cyclobutanecarboxylic 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

Patent stripe