PubChemLite - Chembl330408 (C22H20ClN5O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H20ClN5O2/c1-4-28-19-16(22(30)27(3)17-10-11-18(23)25-20(17)28)12-14(13-24-19)21(29)26(2)15-8-6-5-7-9-15/h5-13H,4H2,1-3H3

InChIKey

NWMGQUWAUUOZLQ-UHFFFAOYSA-N

Compound name

5-chloro-2-ethyl-N,9-dimethyl-10-oxo-N-phenyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-13-carboxamide

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]+	422.13783	200.8
[M+Na]+	444.11977	211.4
[M-H]-	420.12327	206.8
[M+NH4]+	439.16437	208.9
[M+K]+	460.09371	209.6
[M+H-H2O]+	404.12781	188.5
[M+HCOO]-	466.12875	211.8
[M+CH3COO]-	480.14440	209.4
[M+Na-2H]-	442.10522	203.8
[M]+	421.13000	203.4
[M]-	421.13110	203.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

422.13783

200.8

[M+Na]+

444.11977

211.4

[M-H]-

420.12327

206.8

[M+NH4]+

439.16437

208.9

[M+K]+

460.09371

209.6

[M+H-H2O]+

404.12781

188.5

[M+HCOO]-

466.12875

211.8

[M+CH3COO]-

480.14440

209.4

[M+Na-2H]-

442.10522

203.8

[M]+

421.13000

203.4

[M]-

421.13110

203.4

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

Chembl330408

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe