PubChemLite - Schembl13917551 (C24H26N4O5)

Structural Information

Molecular Formula

SMILES

CCOC1=NC=C(C=C1)C2=CC=CC=C2CNC(=O)C3=C(C(=O)N4CCOC(C4=N3)(C)C)O

InChI

InChI=1S/C24H26N4O5/c1-4-32-18-10-9-16(13-25-18)17-8-6-5-7-15(17)14-26-21(30)19-20(29)22(31)28-11-12-33-24(2,3)23(28)27-19/h5-10,13,29H,4,11-12,14H2,1-3H3,(H,26,30)

InChIKey

XHTAVQWWQUEPBQ-UHFFFAOYSA-N

Compound name

N-[[2-(6-ethoxypyridin-3-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]+	451.19758	211.0
[M+Na]+	473.17952	218.4
[M-H]-	449.18302	217.1
[M+NH4]+	468.22412	215.9
[M+K]+	489.15346	214.4
[M+H-H2O]+	433.18756	198.3
[M+HCOO]-	495.18850	224.4
[M+CH3COO]-	509.20415	233.9
[M+Na-2H]-	471.16497	213.9
[M]+	450.18975	213.8
[M]-	450.19085	213.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.19758

211.0

[M+Na]+

473.17952

218.4

[M-H]-

449.18302

217.1

[M+NH4]+

468.22412

215.9

[M+K]+

489.15346

214.4

[M+H-H2O]+

433.18756

198.3

[M+HCOO]-

495.18850

224.4

[M+CH3COO]-

509.20415

233.9

[M+Na-2H]-

471.16497

213.9

[M]+

450.18975

213.8

[M]-

450.19085

213.8

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

Schembl13917551

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe