PubChemLite - Schembl13917492 (C24H25N3O4)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C2=CC=CC=C2CNC(=O)C3=C(C(=O)N4CCOC(C4=N3)(C)C)O

InChI

InChI=1S/C24H25N3O4/c1-15-8-10-16(11-9-15)18-7-5-4-6-17(18)14-25-21(29)19-20(28)22(30)27-12-13-31-24(2,3)23(27)26-19/h4-11,28H,12-14H2,1-3H3,(H,25,29)

InChIKey

GSIDLZWCDTZBHS-UHFFFAOYSA-N

Compound name

3-hydroxy-9,9-dimethyl-N-[[2-(4-methylphenyl)phenyl]methyl]-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]+	420.19178	204.0
[M+Na]+	442.17372	211.8
[M-H]-	418.17722	211.6
[M+NH4]+	437.21832	211.9
[M+K]+	458.14766	207.3
[M+H-H2O]+	402.18176	192.3
[M+HCOO]-	464.18270	218.7
[M+CH3COO]-	478.19835	212.3
[M+Na-2H]-	440.15917	206.6
[M]+	419.18395	205.0
[M]-	419.18505	205.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

420.19178

204.0

[M+Na]+

442.17372

211.8

[M-H]-

418.17722

211.6

[M+NH4]+

437.21832

211.9

[M+K]+

458.14766

207.3

[M+H-H2O]+

402.18176

192.3

[M+HCOO]-

464.18270

218.7

[M+CH3COO]-

478.19835

212.3

[M+Na-2H]-

440.15917

206.6

[M]+

419.18395

205.0

[M]-

419.18505

205.0

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

Schembl13917492

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe