PubChemLite - Schembl5743842 (C25H22ClN5O2)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=C(C=N2)CCOC3=CC=NC4=CC=CC=C43)C(=O)NC5=C1N=C(C=C5C)Cl

InChI

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

InChIKey

MIUZPMYIHBYOCG-UHFFFAOYSA-N

Compound name

5-chloro-2-ethyl-7-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	215.7
[M+Na]+	482.13542	227.3
[M-H]-	458.13892	218.5
[M+NH4]+	477.18002	221.0
[M+K]+	498.10936	221.8
[M+H-H2O]+	442.14346	201.9
[M+HCOO]-	504.14440	221.6
[M+CH3COO]-	518.16005	222.1
[M+Na-2H]-	480.12087	219.3
[M]+	459.14565	217.4
[M]-	459.14675	217.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.15348

215.7

[M+Na]+

482.13542

227.3

[M-H]-

458.13892

218.5

[M+NH4]+

477.18002

221.0

[M+K]+

498.10936

221.8

[M+H-H2O]+

442.14346

201.9

[M+HCOO]-

504.14440

221.6

[M+CH3COO]-

518.16005

222.1

[M+Na-2H]-

480.12087

219.3

[M]+

459.14565

217.4

[M]-

459.14675

217.4

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

Schembl5743842

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe