PubChemLite - {5-methyl-2-[1-(methyl-pyridin-3-ylmethyl-carbamoyl)-cyclopropylamino]-4-oxo-4h-benzo[d][1,3]oxazin-6-yl}-carbamic acid tert-butyl ester (C25H29N5O5)

Structural Information

Molecular Formula

SMILES

CCN(C1=CN=CC=C1)C(=O)C2(CC2)NC3=NC4=C(C(=C(C=C4)NC(=O)OC(C)(C)C)C)C(=O)O3

InChI

InChI=1S/C25H29N5O5/c1-6-30(16-8-7-13-26-14-16)21(32)25(11-12-25)29-22-27-18-10-9-17(15(2)19(18)20(31)34-22)28-23(33)35-24(3,4)5/h7-10,13-14H,6,11-12H2,1-5H3,(H,27,29)(H,28,33)

InChIKey

VQRYIVIZXYLROW-UHFFFAOYSA-N

Compound name

tert-butyl N-[2-[[1-[ethyl(pyridin-3-yl)carbamoyl]cyclopropyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate

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]+	480.22414	217.9
[M+Na]+	502.20608	224.7
[M-H]-	478.20958	228.1
[M+NH4]+	497.25068	219.7
[M+K]+	518.18002	222.9
[M+H-H2O]+	462.21412	208.4
[M+HCOO]-	524.21506	236.0
[M+CH3COO]-	538.23071	247.9
[M+Na-2H]-	500.19153	222.8
[M]+	479.21631	226.2
[M]-	479.21741	226.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.22414

217.9

[M+Na]+

502.20608

224.7

[M-H]-

478.20958

228.1

[M+NH4]+

497.25068

219.7

[M+K]+

518.18002

222.9

[M+H-H2O]+

462.21412

208.4

[M+HCOO]-

524.21506

236.0

[M+CH3COO]-

538.23071

247.9

[M+Na-2H]-

500.19153

222.8

[M]+

479.21631

226.2

[M]-

479.21741

226.2

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

{5-methyl-2-[1-(methyl-pyridin-3-ylmethyl-carbamoyl)-cyclopropylamino]-4-oxo-4h-benzo[d][1,3]oxazin-6-yl}-carbamic acid tert-butyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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