PubChemLite - Asenapine (C17H16ClNO)

Structural Information

Molecular Formula

SMILES

CN1C[C@H]2[C@H](C1)C3=C(C=CC(=C3)Cl)OC4=CC=CC=C24

InChI

InChI=1S/C17H16ClNO/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19/h2-8,14-15H,9-10H2,1H3/t14-,15-/m1/s1

InChIKey

VSWBSWWIRNCQIJ-HUUCEWRRSA-N

Compound name

(2S,6S)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene

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]+	286.09932	163.4
[M+Na]+	308.08126	173.9
[M-H]-	284.08476	170.2
[M+NH4]+	303.12586	182.0
[M+K]+	324.05520	171.1
[M+H-H2O]+	268.08930	157.8
[M+HCOO]-	330.09024	176.0
[M+CH3COO]-	344.10589	175.4
[M+Na-2H]-	306.06671	168.2
[M]+	285.09149	163.3
[M]-	285.09259	163.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

286.09932

163.4

[M+Na]+

308.08126

173.9

[M-H]-

284.08476

170.2

[M+NH4]+

303.12586

182.0

[M+K]+

324.05520

171.1

[M+H-H2O]+

268.08930

157.8

[M+HCOO]-

330.09024

176.0

[M+CH3COO]-

344.10589

175.4

[M+Na-2H]-

306.06671

168.2

[M]+

285.09149

163.3

[M]-

285.09259

163.3

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

Asenapine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe