PubChemLite - Schembl13917552 (C22H25N3O4)

Structural Information

Molecular Formula

SMILES

CC1(C2=NC(=C(C(=O)N2CCO1)O)C(=O)NCC3=CC=CC=C3C4=CCCC4)C

InChI

InChI=1S/C22H25N3O4/c1-22(2)21-24-17(18(26)20(28)25(21)11-12-29-22)19(27)23-13-15-9-5-6-10-16(15)14-7-3-4-8-14/h5-7,9-10,26H,3-4,8,11-13H2,1-2H3,(H,23,27)

InChIKey

IJBFRSBYECXFKP-UHFFFAOYSA-N

Compound name

N-[[2-(cyclopenten-1-yl)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]+	396.19178	194.5
[M+Na]+	418.17372	201.2
[M-H]-	394.17722	202.0
[M+NH4]+	413.21832	205.1
[M+K]+	434.14766	197.1
[M+H-H2O]+	378.18176	184.7
[M+HCOO]-	440.18270	209.6
[M+CH3COO]-	454.19835	203.3
[M+Na-2H]-	416.15917	195.3
[M]+	395.18395	194.1
[M]-	395.18505	194.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

396.19178

194.5

[M+Na]+

418.17372

201.2

[M-H]-

394.17722

202.0

[M+NH4]+

413.21832

205.1

[M+K]+

434.14766

197.1

[M+H-H2O]+

378.18176

184.7

[M+HCOO]-

440.18270

209.6

[M+CH3COO]-

454.19835

203.3

[M+Na-2H]-

416.15917

195.3

[M]+

395.18395

194.1

[M]-

395.18505

194.1

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

Schembl13917552

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe