PubChemLite - (5-methyl-2-{1-methyl-1-[(pyridin-3-ylmethyl)-carbamoyl]-propylamino}-5-methyl-4-oxo-4h-benzo[d][1,3]oxazin-6-yl)-carbamic acid tert-butyl ester (C26H35N5O5)

Structural Information

Molecular Formula

SMILES

CCC(C)(C(=O)NCC1=CN=CC=C1)NC2=NC3=C(C(=O)O2)C(C(C=C3)NC(=O)OC(C)(C)C)(C)C

InChI

InChI=1S/C26H35N5O5/c1-8-26(7,21(33)28-15-16-10-9-13-27-14-16)31-22-29-17-11-12-18(30-23(34)36-24(2,3)4)25(5,6)19(17)20(32)35-22/h9-14,18H,8,15H2,1-7H3,(H,28,33)(H,29,31)(H,30,34)

InChIKey

AGYFEHFKRDXIRR-UHFFFAOYSA-N

Compound name

tert-butyl N-[5,5-dimethyl-2-[[2-methyl-1-oxo-1-(pyridin-3-ylmethylamino)butan-2-yl]amino]-4-oxo-6H-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]+	498.27110	222.9
[M+Na]+	520.25304	226.8
[M-H]-	496.25654	228.0
[M+NH4]+	515.29764	227.8
[M+K]+	536.22698	225.8
[M+H-H2O]+	480.26108	212.9
[M+HCOO]-	542.26202	237.0
[M+CH3COO]-	556.27767	249.8
[M+Na-2H]-	518.23849	228.8
[M]+	497.26327	227.3
[M]-	497.26437	227.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.27110

222.9

[M+Na]+

520.25304

226.8

[M-H]-

496.25654

228.0

[M+NH4]+

515.29764

227.8

[M+K]+

536.22698

225.8

[M+H-H2O]+

480.26108

212.9

[M+HCOO]-

542.26202

237.0

[M+CH3COO]-

556.27767

249.8

[M+Na-2H]-

518.23849

228.8

[M]+

497.26327

227.3

[M]-

497.26437

227.3

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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