PubChemLite - (2-{2,2-dimethyl-1s-[(pyridin-2-ylmethyl)-carbamoyl]-propylamino}-5-methyl-4-oxo-4h-benzo[d][1,3]oxazin-6-yl)-carbamic acid tert-butyl ester (C26H33N5O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC2=C1C(=O)OC(=N2)N(CC(C)(C)C)C(=O)NCC3=CC=CC=N3)NC(=O)OC(C)(C)C

InChI

InChI=1S/C26H33N5O5/c1-16-18(30-24(34)36-26(5,6)7)11-12-19-20(16)21(32)35-23(29-19)31(15-25(2,3)4)22(33)28-14-17-10-8-9-13-27-17/h8-13H,14-15H2,1-7H3,(H,28,33)(H,30,34)

InChIKey

JKMHUYMZQHVMTP-UHFFFAOYSA-N

Compound name

tert-butyl N-[2-[2,2-dimethylpropyl(pyridin-2-ylmethylcarbamoyl)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]+	496.25545	224.4
[M+Na]+	518.23739	228.5
[M-H]-	494.24089	231.3
[M+NH4]+	513.28199	228.1
[M+K]+	534.21133	228.1
[M+H-H2O]+	478.24543	213.4
[M+HCOO]-	540.24637	240.4
[M+CH3COO]-	554.26202	251.6
[M+Na-2H]-	516.22284	228.9
[M]+	495.24762	230.6
[M]-	495.24872	230.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.25545

224.4

[M+Na]+

518.23739

228.5

[M-H]-

494.24089

231.3

[M+NH4]+

513.28199

228.1

[M+K]+

534.21133

228.1

[M+H-H2O]+

478.24543

213.4

[M+HCOO]-

540.24637

240.4

[M+CH3COO]-

554.26202

251.6

[M+Na-2H]-

516.22284

228.9

[M]+

495.24762

230.6

[M]-

495.24872

230.6

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

(2-{2,2-dimethyl-1s-[(pyridin-2-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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