PubChemLite - {5-methyl-2-[1s-(methyl-pyridin-2-ylmethyl-carbamoyl)-ethylamino]-4-oxo-4h-benzo[d][1,3]oxazin-6-yl}-carbamic acid tert-butyl ester (C24H29N5O5)

Structural Information

Molecular Formula

SMILES

CCN(C1=CC=CC=N1)C(=O)N(CC)C2=NC3=C(C(=C(C=C3)NC(=O)OC(C)(C)C)C)C(=O)O2

InChI

InChI=1S/C24H29N5O5/c1-7-28(18-11-9-10-14-25-18)23(32)29(8-2)21-26-17-13-12-16(15(3)19(17)20(30)33-21)27-22(31)34-24(4,5)6/h9-14H,7-8H2,1-6H3,(H,27,31)

InChIKey

KWUFIPHXXWKNQB-UHFFFAOYSA-N

Compound name

tert-butyl N-[2-[ethyl-[ethyl(pyridin-2-yl)carbamoyl]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]+	468.22414	215.8
[M+Na]+	490.20608	220.7
[M-H]-	466.20958	224.2
[M+NH4]+	485.25068	221.2
[M+K]+	506.18002	221.1
[M+H-H2O]+	450.21412	204.4
[M+HCOO]-	512.21506	234.7
[M+CH3COO]-	526.23071	249.0
[M+Na-2H]-	488.19153	219.2
[M]+	467.21631	223.3
[M]-	467.21741	223.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.22414

215.8

[M+Na]+

490.20608

220.7

[M-H]-

466.20958

224.2

[M+NH4]+

485.25068

221.2

[M+K]+

506.18002

221.1

[M+H-H2O]+

450.21412

204.4

[M+HCOO]-

512.21506

234.7

[M+CH3COO]-

526.23071

249.0

[M+Na-2H]-

488.19153

219.2

[M]+

467.21631

223.3

[M]-

467.21741

223.3

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

{5-methyl-2-[1s-(methyl-pyridin-2-ylmethyl-carbamoyl)-ethylamino]-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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