PubChemLite - Schembl5759252 (C24H23N5O4)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=CC=CC5=C4CNC(=O)O5)C

InChI

InChI=1S/C24H23N5O4/c1-3-29-21-16(23(30)28(2)18-6-5-10-25-22(18)29)12-15(13-26-21)9-11-32-19-7-4-8-20-17(19)14-27-24(31)33-20/h4-8,10,12-13H,3,9,11,14H2,1-2H3,(H,27,31)

InChIKey

KJCNEBJRRQDIDF-UHFFFAOYSA-N

Compound name

5-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]-3,4-dihydro-1,3-benzoxazin-2-one

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]+	446.18230	214.4
[M+Na]+	468.16424	223.2
[M-H]-	444.16774	217.7
[M+NH4]+	463.20884	217.5
[M+K]+	484.13818	220.6
[M+H-H2O]+	428.17228	200.6
[M+HCOO]-	490.17322	221.7
[M+CH3COO]-	504.18887	220.2
[M+Na-2H]-	466.14969	216.9
[M]+	445.17447	213.6
[M]-	445.17557	213.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.18230

214.4

[M+Na]+

468.16424

223.2

[M-H]-

444.16774

217.7

[M+NH4]+

463.20884

217.5

[M+K]+

484.13818

220.6

[M+H-H2O]+

428.17228

200.6

[M+HCOO]-

490.17322

221.7

[M+CH3COO]-

504.18887

220.2

[M+Na-2H]-

466.14969

216.9

[M]+

445.17447

213.6

[M]-

445.17557

213.6

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

Schembl5759252

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe