PubChemLite - Schembl5745565 (C25H22ClN5O2)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC(=N2)Cl)N(C(=O)C3=C1N=CC(=C3)CCOC4=CC=NC5=CC=CC=C54)C

InChI

InChI=1S/C25H22ClN5O2/c1-3-31-23-18(25(32)30(2)20-8-9-22(26)29-24(20)31)14-16(15-28-23)11-13-33-21-10-12-27-19-7-5-4-6-17(19)21/h4-10,12,14-15H,3,11,13H2,1-2H3

InChIKey

GRPQQXBTVWYDLZ-UHFFFAOYSA-N

Compound name

5-chloro-2-ethyl-9-methyl-13-(2-quinolin-4-yloxyethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-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]+	460.15348	215.9
[M+Na]+	482.13542	227.9
[M-H]-	458.13892	219.7
[M+NH4]+	477.18002	221.7
[M+K]+	498.10936	222.8
[M+H-H2O]+	442.14346	201.5
[M+HCOO]-	504.14440	223.1
[M+CH3COO]-	518.16005	222.8
[M+Na-2H]-	480.12087	219.6
[M]+	459.14565	219.0
[M]-	459.14675	219.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.15348

215.9

[M+Na]+

482.13542

227.9

[M-H]-

458.13892

219.7

[M+NH4]+

477.18002

221.7

[M+K]+

498.10936

222.8

[M+H-H2O]+

442.14346

201.5

[M+HCOO]-

504.14440

223.1

[M+CH3COO]-

518.16005

222.8

[M+Na-2H]-

480.12087

219.6

[M]+

459.14565

219.0

[M]-

459.14675

219.0

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

Schembl5745565

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe