PubChemLite - Chembl99793 (C22H21ClN4O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H21ClN4O3/c1-4-27-20-17(22(28)26(2)18-8-9-19(23)25-21(18)27)10-14(12-24-20)13-30-16-7-5-6-15(11-16)29-3/h5-12H,4,13H2,1-3H3

InChIKey

HCXYAWFMXOIQEC-UHFFFAOYSA-N

Compound name

5-chloro-2-ethyl-13-[(3-methoxyphenoxy)methyl]-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]+	425.13750	203.1
[M+Na]+	447.11944	214.7
[M-H]-	423.12294	207.8
[M+NH4]+	442.16404	210.9
[M+K]+	463.09338	212.3
[M+H-H2O]+	407.12748	190.7
[M+HCOO]-	469.12842	213.2
[M+CH3COO]-	483.14407	211.6
[M+Na-2H]-	445.10489	206.0
[M]+	424.12967	207.6
[M]-	424.13077	207.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.13750

203.1

[M+Na]+

447.11944

214.7

[M-H]-

423.12294

207.8

[M+NH4]+

442.16404

210.9

[M+K]+

463.09338

212.3

[M+H-H2O]+

407.12748

190.7

[M+HCOO]-

469.12842

213.2

[M+CH3COO]-

483.14407

211.6

[M+Na-2H]-

445.10489

206.0

[M]+

424.12967

207.6

[M]-

424.13077

207.6

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

Chembl99793

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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