PubChemLite - Schembl6637042 (C25H31N5O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H31N5O5/c1-16-18(28-24(33)35-25(2,3)4)10-11-19-21(16)22(32)34-23(27-19)30(6)15-20(31)29(5)14-12-17-9-7-8-13-26-17/h7-11,13H,12,14-15H2,1-6H3,(H,28,33)

InChIKey

XEKHAQKAUYGFKZ-UHFFFAOYSA-N

Compound name

tert-butyl N-[5-methyl-2-[methyl-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]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	220.0
[M+Na]+	504.22172	224.3
[M-H]-	480.22522	228.1
[M+NH4]+	499.26632	224.6
[M+K]+	520.19566	224.5
[M+H-H2O]+	464.22976	208.3
[M+HCOO]-	526.23070	238.5
[M+CH3COO]-	540.24635	252.5
[M+Na-2H]-	502.20717	222.9
[M]+	481.23195	227.8
[M]-	481.23305	227.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.23978

220.0

[M+Na]+

504.22172

224.3

[M-H]-

480.22522

228.1

[M+NH4]+

499.26632

224.6

[M+K]+

520.19566

224.5

[M+H-H2O]+

464.22976

208.3

[M+HCOO]-

526.23070

238.5

[M+CH3COO]-

540.24635

252.5

[M+Na-2H]-

502.20717

222.9

[M]+

481.23195

227.8

[M]-

481.23305

227.8

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

Schembl6637042

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe