PubChemLite - [5-methyl-2-(methyl-{1s-[(pyridin-3-yl-ethyl)-carbamoyl]-ethyl}-amino)-4-oxo-4h-benzo[d][1,3]oxazin-6-yl]-carbamic acid tert-butyl ester (C25H31N5O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC2=C1C(=O)OC(=N2)N(C)CCC(=O)NCCC3=CN=CC=C3)NC(=O)OC(C)(C)C

InChI

InChI=1S/C25H31N5O5/c1-16-18(29-24(33)35-25(2,3)4)8-9-19-21(16)22(32)34-23(28-19)30(5)14-11-20(31)27-13-10-17-7-6-12-26-15-17/h6-9,12,15H,10-11,13-14H2,1-5H3,(H,27,31)(H,29,33)

InChIKey

DNOQHCFCLNWOLO-UHFFFAOYSA-N

Compound name

tert-butyl N-[5-methyl-2-[methyl-[3-oxo-3-(2-pyridin-3-ylethylamino)propyl]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]+	482.23978	220.4
[M+Na]+	504.22172	224.5
[M-H]-	480.22522	227.1
[M+NH4]+	499.26632	224.4
[M+K]+	520.19566	223.4
[M+H-H2O]+	464.22976	208.7
[M+HCOO]-	526.23070	238.3
[M+CH3COO]-	540.24635	249.5
[M+Na-2H]-	502.20717	223.9
[M]+	481.23195	227.0
[M]-	481.23305	227.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.23978

220.4

[M+Na]+

504.22172

224.5

[M-H]-

480.22522

227.1

[M+NH4]+

499.26632

224.4

[M+K]+

520.19566

223.4

[M+H-H2O]+

464.22976

208.7

[M+HCOO]-

526.23070

238.3

[M+CH3COO]-

540.24635

249.5

[M+Na-2H]-

502.20717

223.9

[M]+

481.23195

227.0

[M]-

481.23305

227.0

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

[5-methyl-2-(methyl-{1s-[(pyridin-3-yl-ethyl)-carbamoyl]-ethyl}-amino)-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

Patent stripe