PubChemLite - Chembl99845 (C21H19ClN4O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H19ClN4O3/c1-3-26-19-16(21(28)25(2)17-7-8-18(22)24-20(17)26)9-13(11-23-19)12-29-15-6-4-5-14(27)10-15/h4-11,27H,3,12H2,1-2H3

InChIKey

ULBJEZHPUJEVCL-UHFFFAOYSA-N

Compound name

5-chloro-2-ethyl-13-[(3-hydroxyphenoxy)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]+	411.12184	199.2
[M+Na]+	433.10378	210.8
[M-H]-	409.10728	202.9
[M+NH4]+	428.14838	206.9
[M+K]+	449.07772	208.0
[M+H-H2O]+	393.11182	187.4
[M+HCOO]-	455.11276	208.3
[M+CH3COO]-	469.12841	207.5
[M+Na-2H]-	431.08923	202.3
[M]+	410.11401	201.9
[M]-	410.11511	201.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.12184

199.2

[M+Na]+

433.10378

210.8

[M-H]-

409.10728

202.9

[M+NH4]+

428.14838

206.9

[M+K]+

449.07772

208.0

[M+H-H2O]+

393.11182

187.4

[M+HCOO]-

455.11276

208.3

[M+CH3COO]-

469.12841

207.5

[M+Na-2H]-

431.08923

202.3

[M]+

410.11401

201.9

[M]-

410.11511

201.9

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

Chembl99845

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe