PubChemLite - 133284-74-9 (C22H25ClN2O3)

Structural Information

Molecular Formula

SMILES

CCOC(=O)N1CCC(CC1)C2(C3=C(CCC4=C2N=CC=C4)C=C(C=C3)Cl)O

InChI

InChI=1S/C22H25ClN2O3/c1-2-28-21(26)25-12-9-17(10-13-25)22(27)19-8-7-18(23)14-16(19)6-5-15-4-3-11-24-20(15)22/h3-4,7-8,11,14,17,27H,2,5-6,9-10,12-13H2,1H3

InChIKey

WVWGYTXDYNKXEY-UHFFFAOYSA-N

Compound name

ethyl 4-(13-chloro-2-hydroxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidine-1-carboxylate

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]+	401.16264	194.4
[M+Na]+	423.14458	201.0
[M-H]-	399.14808	198.8
[M+NH4]+	418.18918	206.2
[M+K]+	439.11852	198.5
[M+H-H2O]+	383.15262	184.8
[M+HCOO]-	445.15356	201.1
[M+CH3COO]-	459.16921	201.9
[M+Na-2H]-	421.13003	196.3
[M]+	400.15481	191.0
[M]-	400.15591	191.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.16264

194.4

[M+Na]+

423.14458

201.0

[M-H]-

399.14808

198.8

[M+NH4]+

418.18918

206.2

[M+K]+

439.11852

198.5

[M+H-H2O]+

383.15262

184.8

[M+HCOO]-

445.15356

201.1

[M+CH3COO]-

459.16921

201.9

[M+Na-2H]-

421.13003

196.3

[M]+

400.15481

191.0

[M]-

400.15591

191.0

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

133284-74-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe