PubChemLite - Schembl13917499 (C24H22N4O4)

Structural Information

Molecular Formula

SMILES

CC1(C2=NC(=C(C(=O)N2CCO1)O)C(=O)NCC3=CC=CC=C3C4=CC=C(C=C4)C#N)C

InChI

InChI=1S/C24H22N4O4/c1-24(2)23-27-19(20(29)22(31)28(23)11-12-32-24)21(30)26-14-17-5-3-4-6-18(17)16-9-7-15(13-25)8-10-16/h3-10,29H,11-12,14H2,1-2H3,(H,26,30)

InChIKey

LWSDTLCFTDKPLR-UHFFFAOYSA-N

Compound name

N-[[2-(4-cyanophenyl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide

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]+	431.17138	208.1
[M+Na]+	453.15332	218.1
[M-H]-	429.15682	212.7
[M+NH4]+	448.19792	214.0
[M+K]+	469.12726	210.4
[M+H-H2O]+	413.16136	190.2
[M+HCOO]-	475.16230	219.4
[M+CH3COO]-	489.17795	214.2
[M+Na-2H]-	451.13877	209.5
[M]+	430.16355	203.1
[M]-	430.16465	203.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.17138

208.1

[M+Na]+

453.15332

218.1

[M-H]-

429.15682

212.7

[M+NH4]+

448.19792

214.0

[M+K]+

469.12726

210.4

[M+H-H2O]+

413.16136

190.2

[M+HCOO]-

475.16230

219.4

[M+CH3COO]-

489.17795

214.2

[M+Na-2H]-

451.13877

209.5

[M]+

430.16355

203.1

[M]-

430.16465

203.1

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

Schembl13917499

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe