PubChemLite - Schembl5743638 (C26H22ClN5O2)

Structural Information

Molecular Formula

SMILES

CN1C2=C(N=C(C=C2)Cl)N(C3=C(C1=O)C=C(C=N3)CCOC4=CC=NC5=CC=CC=C54)C6CC6

InChI

InChI=1S/C26H22ClN5O2/c1-31-21-8-9-23(27)30-25(21)32(17-6-7-17)24-19(26(31)33)14-16(15-29-24)11-13-34-22-10-12-28-20-5-3-2-4-18(20)22/h2-5,8-10,12,14-15,17H,6-7,11,13H2,1H3

InChIKey

BCPOFUVRULKCKK-UHFFFAOYSA-N

Compound name

5-chloro-2-cyclopropyl-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]+	472.15348	226.7
[M+Na]+	494.13542	238.9
[M-H]-	470.13892	232.4
[M+NH4]+	489.18002	227.4
[M+K]+	510.10936	232.6
[M+H-H2O]+	454.14346	212.5
[M+HCOO]-	516.14440	234.0
[M+CH3COO]-	530.16005	232.2
[M+Na-2H]-	492.12087	228.4
[M]+	471.14565	229.9
[M]-	471.14675	229.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.15348

226.7

[M+Na]+

494.13542

238.9

[M-H]-

470.13892

232.4

[M+NH4]+

489.18002

227.4

[M+K]+

510.10936

232.6

[M+H-H2O]+

454.14346

212.5

[M+HCOO]-

516.14440

234.0

[M+CH3COO]-

530.16005

232.2

[M+Na-2H]-

492.12087

228.4

[M]+

471.14565

229.9

[M]-

471.14675

229.9

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

Schembl5743638

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe