PubChemLite - Schembl13917527 (C22H24N4O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=NO1)C)C2=CC=CC=C2CNC(=O)C3=C(C(=O)N4CCOC(C4=N3)(C)C)O

InChI

InChI=1S/C22H24N4O5/c1-12-16(13(2)31-25-12)15-8-6-5-7-14(15)11-23-19(28)17-18(27)20(29)26-9-10-30-22(3,4)21(26)24-17/h5-8,27H,9-11H2,1-4H3,(H,23,28)

InChIKey

ULSNZUSOTXNXJN-UHFFFAOYSA-N

Compound name

N-[[2-(3,5-dimethyl-1,2-oxazol-4-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]+	425.18196	203.7
[M+Na]+	447.16390	213.1
[M-H]-	423.16740	211.7
[M+NH4]+	442.20850	210.9
[M+K]+	463.13784	210.3
[M+H-H2O]+	407.17194	193.5
[M+HCOO]-	469.17288	217.9
[M+CH3COO]-	483.18853	212.7
[M+Na-2H]-	445.14935	204.2
[M]+	424.17413	208.0
[M]-	424.17523	208.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.18196

203.7

[M+Na]+

447.16390

213.1

[M-H]-

423.16740

211.7

[M+NH4]+

442.20850

210.9

[M+K]+

463.13784

210.3

[M+H-H2O]+

407.17194

193.5

[M+HCOO]-

469.17288

217.9

[M+CH3COO]-

483.18853

212.7

[M+Na-2H]-

445.14935

204.2

[M]+

424.17413

208.0

[M]-

424.17523

208.0

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

Schembl13917527

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe