PubChemLite - Chembl466711 (C24H19Cl2N5O)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=NC2=NC(=C(C=C2C3=NNC(=O)N31)C4=CC=C(C=C4)Cl)C5=CC=CC=C5Cl

InChI

InChI=1S/C24H19Cl2N5O/c1-24(2,3)22-28-20-17(21-29-30-23(32)31(21)22)12-16(13-8-10-14(25)11-9-13)19(27-20)15-6-4-5-7-18(15)26/h4-12H,1-3H3,(H,30,32)

InChIKey

RCDDRZOJAVJMCL-UHFFFAOYSA-N

Compound name

7-tert-butyl-11-(2-chlorophenyl)-12-(4-chlorophenyl)-3,4,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,7,9,11-pentaen-5-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]+	464.10396	214.9
[M+Na]+	486.08590	228.5
[M-H]-	462.08940	219.2
[M+NH4]+	481.13050	221.3
[M+K]+	502.05984	217.7
[M+H-H2O]+	446.09394	202.3
[M+HCOO]-	508.09488	218.5
[M+CH3COO]-	522.11053	222.4
[M+Na-2H]-	484.07135	216.9
[M]+	463.09613	220.8
[M]-	463.09723	220.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.10396

214.9

[M+Na]+

486.08590

228.5

[M-H]-

462.08940

219.2

[M+NH4]+

481.13050

221.3

[M+K]+

502.05984

217.7

[M+H-H2O]+

446.09394

202.3

[M+HCOO]-

508.09488

218.5

[M+CH3COO]-

522.11053

222.4

[M+Na-2H]-

484.07135

216.9

[M]+

463.09613

220.8

[M]-

463.09723

220.8

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

Chembl466711

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe