PubChemLite - Chembl329512 (C23H24ClN5O2)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC(=N2)Cl)N(C(=O)C3=C1N=CC(=C3)COC4=CC=CC(=C4)N(C)C)C

InChI

InChI=1S/C23H24ClN5O2/c1-5-29-21-18(23(30)28(4)19-9-10-20(24)26-22(19)29)11-15(13-25-21)14-31-17-8-6-7-16(12-17)27(2)3/h6-13H,5,14H2,1-4H3

InChIKey

MUECAZXZOWEFJG-UHFFFAOYSA-N

Compound name

5-chloro-13-[[3-(dimethylamino)phenoxy]methyl]-2-ethyl-9-methyl-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]+	438.16915	208.0
[M+Na]+	460.15109	218.8
[M-H]-	436.15459	213.9
[M+NH4]+	455.19569	215.7
[M+K]+	476.12503	216.9
[M+H-H2O]+	420.15913	195.2
[M+HCOO]-	482.16007	219.2
[M+CH3COO]-	496.17572	216.3
[M+Na-2H]-	458.13654	210.5
[M]+	437.16132	212.3
[M]-	437.16242	212.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.16915

208.0

[M+Na]+

460.15109

218.8

[M-H]-

436.15459

213.9

[M+NH4]+

455.19569

215.7

[M+K]+

476.12503

216.9

[M+H-H2O]+

420.15913

195.2

[M+HCOO]-

482.16007

219.2

[M+CH3COO]-

496.17572

216.3

[M+Na-2H]-

458.13654

210.5

[M]+

437.16132

212.3

[M]-

437.16242

212.3

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

Chembl329512

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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