PubChemLite - Bdbm2109 (C22H22ClN5O)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC(=N2)Cl)N(C(=O)C3=C1N=CC(=C3)CCC4=CC(=NC=C4)C)C

InChI

InChI=1S/C22H22ClN5O/c1-4-28-20-17(22(29)27(3)18-7-8-19(23)26-21(18)28)12-16(13-25-20)6-5-15-9-10-24-14(2)11-15/h7-13H,4-6H2,1-3H3

InChIKey

SQZJOEJUKUFRRK-UHFFFAOYSA-N

Compound name

5-chloro-2-ethyl-9-methyl-13-[2-(2-methylpyridin-4-yl)ethyl]-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]+	408.15856	202.7
[M+Na]+	430.14050	215.0
[M-H]-	406.14400	205.9
[M+NH4]+	425.18510	210.0
[M+K]+	446.11444	210.4
[M+H-H2O]+	390.14854	189.1
[M+HCOO]-	452.14948	211.2
[M+CH3COO]-	466.16513	210.7
[M+Na-2H]-	428.12595	205.2
[M]+	407.15073	205.0
[M]-	407.15183	205.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

408.15856

202.7

[M+Na]+

430.14050

215.0

[M-H]-

406.14400

205.9

[M+NH4]+

425.18510

210.0

[M+K]+

446.11444

210.4

[M+H-H2O]+

390.14854

189.1

[M+HCOO]-

452.14948

211.2

[M+CH3COO]-

466.16513

210.7

[M+Na-2H]-

428.12595

205.2

[M]+

407.15073

205.0

[M]-

407.15183

205.0

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

Bdbm2109

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe