PubChemLite - Schembl13917491 (C24H24ClN3O5)

Structural Information

Molecular Formula

SMILES

CC1(C2=NC(=C(C(=O)N2CCO1)O)C(=O)NCC3=CC=CC=C3C4=C(C=C(C=C4)Cl)OC)C

InChI

InChI=1S/C24H24ClN3O5/c1-24(2)23-27-19(20(29)22(31)28(23)10-11-33-24)21(30)26-13-14-6-4-5-7-16(14)17-9-8-15(25)12-18(17)32-3/h4-9,12,29H,10-11,13H2,1-3H3,(H,26,30)

InChIKey

SPRIHPKNIAAIBZ-UHFFFAOYSA-N

Compound name

N-[[2-(4-chloro-2-methoxyphenyl)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]+	470.14772	211.8
[M+Na]+	492.12966	220.8
[M-H]-	468.13316	219.5
[M+NH4]+	487.17426	218.7
[M+K]+	508.10360	216.2
[M+H-H2O]+	452.13770	200.7
[M+HCOO]-	514.13864	222.2
[M+CH3COO]-	528.15429	236.0
[M+Na-2H]-	490.11511	213.6
[M]+	469.13989	217.2
[M]-	469.14099	217.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.14772

211.8

[M+Na]+

492.12966

220.8

[M-H]-

468.13316

219.5

[M+NH4]+

487.17426

218.7

[M+K]+

508.10360

216.2

[M+H-H2O]+

452.13770

200.7

[M+HCOO]-

514.13864

222.2

[M+CH3COO]-

528.15429

236.0

[M+Na-2H]-

490.11511

213.6

[M]+

469.13989

217.2

[M]-

469.14099

217.2

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

Schembl13917491

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe