PubChemLite - Schembl5745402 (C25H23N5O2)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=C(C=N2)CCOC3=CC=NC4=CC=CC=C43)C(=O)NC5=C(C=CN=C51)C

InChI

InChI=1S/C25H23N5O2/c1-3-30-23-19(25(31)29-22-16(2)8-11-27-24(22)30)14-17(15-28-23)10-13-32-21-9-12-26-20-7-5-4-6-18(20)21/h4-9,11-12,14-15H,3,10,13H2,1-2H3,(H,29,31)

InChIKey

OFXZRCZZSWRKQS-UHFFFAOYSA-N

Compound name

2-ethyl-7-methyl-13-(2-quinolin-4-yloxyethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-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]+	426.19246	211.6
[M+Na]+	448.17440	221.1
[M-H]-	424.17790	214.5
[M+NH4]+	443.21900	216.8
[M+K]+	464.14834	216.0
[M+H-H2O]+	408.18244	198.1
[M+HCOO]-	470.18338	221.6
[M+CH3COO]-	484.19903	217.8
[M+Na-2H]-	446.15985	216.0
[M]+	425.18463	210.7
[M]-	425.18573	210.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

426.19246

211.6

[M+Na]+

448.17440

221.1

[M-H]-

424.17790

214.5

[M+NH4]+

443.21900

216.8

[M+K]+

464.14834

216.0

[M+H-H2O]+

408.18244

198.1

[M+HCOO]-

470.18338

221.6

[M+CH3COO]-

484.19903

217.8

[M+Na-2H]-

446.15985

216.0

[M]+

425.18463

210.7

[M]-

425.18573

210.7

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

Schembl5745402

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe