PubChemLite - (5-methyl-2-{2-methyl-1s-[methyl-(2-pyridin-2-yl-ethyl)-carbamoyl]-propylamino}--4-oxo-4h-benzo[d][1,3]oxazin-6-yl)-carbamic acid tert-butyl ester (C27H35N5O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC2=C1C(=O)OC(=N2)N(CC(C)C)C(=O)N(C)CCC3=CC=CC=N3)NC(=O)OC(C)(C)C

InChI

InChI=1S/C27H35N5O5/c1-17(2)16-32(26(35)31(7)15-13-19-10-8-9-14-28-19)24-29-21-12-11-20(18(3)22(21)23(33)36-24)30-25(34)37-27(4,5)6/h8-12,14,17H,13,15-16H2,1-7H3,(H,30,34)

InChIKey

QGOCFULCMIISPF-UHFFFAOYSA-N

Compound name

tert-butyl N-[5-methyl-2-[2-methylpropyl-[methyl(2-pyridin-2-ylethyl)carbamoyl]amino]-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]+	510.27110	228.3
[M+Na]+	532.25304	231.5
[M-H]-	508.25654	236.1
[M+NH4]+	527.29764	231.8
[M+K]+	548.22698	232.1
[M+H-H2O]+	492.26108	216.6
[M+HCOO]-	554.26202	245.1
[M+CH3COO]-	568.27767	258.5
[M+Na-2H]-	530.23849	229.3
[M]+	509.26327	236.2
[M]-	509.26437	236.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.27110

228.3

[M+Na]+

532.25304

231.5

[M-H]-

508.25654

236.1

[M+NH4]+

527.29764

231.8

[M+K]+

548.22698

232.1

[M+H-H2O]+

492.26108

216.6

[M+HCOO]-

554.26202

245.1

[M+CH3COO]-

568.27767

258.5

[M+Na-2H]-

530.23849

229.3

[M]+

509.26327

236.2

[M]-

509.26437

236.2

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

(5-methyl-2-{2-methyl-1s-[methyl-(2-pyridin-2-yl-ethyl)-carbamoyl]-propylamino}--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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