PubChemLite - (2-{2,2-dimethyl-1s-[methyl-(2-pyridin-4-yl-ethyl)-carbamoyl]-propylamino}-5-methyl-4-oxo-4h-benzo[d][1,3]oxazin-6-yl)-carbamic acid tert-butyl ester (C28H37N5O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC2=C1C(=O)OC(=N2)N(CC(C)(C)C)C(=O)N(C)CCC3=CC=NC=C3)NC(=O)OC(C)(C)C

InChI

InChI=1S/C28H37N5O5/c1-18-20(31-25(35)38-28(5,6)7)9-10-21-22(18)23(34)37-24(30-21)33(17-27(2,3)4)26(36)32(8)16-13-19-11-14-29-15-12-19/h9-12,14-15H,13,16-17H2,1-8H3,(H,31,35)

InChIKey

CBGCJJDAZGQKOX-UHFFFAOYSA-N

Compound name

tert-butyl N-[2-[2,2-dimethylpropyl-[methyl(2-pyridin-4-ylethyl)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]+	524.28678	232.1
[M+Na]+	546.26872	235.4
[M-H]-	522.27222	240.0
[M+NH4]+	541.31332	235.2
[M+K]+	562.24266	236.0
[M+H-H2O]+	506.27676	220.8
[M+HCOO]-	568.27770	247.9
[M+CH3COO]-	582.29335	260.2
[M+Na-2H]-	544.25417	235.0
[M]+	523.27895	240.2
[M]-	523.28005	240.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

524.28678

232.1

[M+Na]+

546.26872

235.4

[M-H]-

522.27222

240.0

[M+NH4]+

541.31332

235.2

[M+K]+

562.24266

236.0

[M+H-H2O]+

506.27676

220.8

[M+HCOO]-

568.27770

247.9

[M+CH3COO]-

582.29335

260.2

[M+Na-2H]-

544.25417

235.0

[M]+

523.27895

240.2

[M]-

523.28005

240.2

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-[methyl-(2-pyridin-4-yl-ethyl)-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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