PubChemLite - Schembl13917522 (C25H24N4O4)

Structural Information

Molecular Formula

SMILES

CC1(C2=NC(=C(C(=O)N2CCO1)O)C(=O)NCC3=CC=CC=C3C4=CC5=C(C=C4)NC=C5)C

InChI

InChI=1S/C25H24N4O4/c1-25(2)24-28-20(21(30)23(32)29(24)11-12-33-25)22(31)27-14-17-5-3-4-6-18(17)15-7-8-19-16(13-15)9-10-26-19/h3-10,13,26,30H,11-12,14H2,1-2H3,(H,27,31)

InChIKey

LELPSIQGZKDUPX-UHFFFAOYSA-N

Compound name

3-hydroxy-N-[[2-(1H-indol-5-yl)phenyl]methyl]-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]+	445.18703	207.4
[M+Na]+	467.16897	216.2
[M-H]-	443.17247	214.0
[M+NH4]+	462.21357	214.8
[M+K]+	483.14291	209.9
[M+H-H2O]+	427.17701	196.1
[M+HCOO]-	489.17795	220.7
[M+CH3COO]-	503.19360	215.1
[M+Na-2H]-	465.15442	210.0
[M]+	444.17920	208.5
[M]-	444.18030	208.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.18703

207.4

[M+Na]+

467.16897

216.2

[M-H]-

443.17247

214.0

[M+NH4]+

462.21357

214.8

[M+K]+

483.14291

209.9

[M+H-H2O]+

427.17701

196.1

[M+HCOO]-

489.17795

220.7

[M+CH3COO]-

503.19360

215.1

[M+Na-2H]-

465.15442

210.0

[M]+

444.17920

208.5

[M]-

444.18030

208.5

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

Schembl13917522

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe