PubChemLite - Lorpiprazole (C21H26F3N5)

Structural Information

Molecular Formula

SMILES

C1C[C@@H]2CN3C(=NN=C3[C@@H]2C1)CCN4CCN(CC4)C5=CC=CC(=C5)C(F)(F)F

InChI

InChI=1S/C21H26F3N5/c22-21(23,24)16-4-2-5-17(13-16)28-11-9-27(10-12-28)8-7-19-25-26-20-18-6-1-3-15(18)14-29(19)20/h2,4-5,13,15,18H,1,3,6-12,14H2/t15-,18-/m1/s1

InChIKey

BNRMWKUVWLKDQJ-CRAIPNDOSA-N

Compound name

(1R,8S)-5-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4,6-triazatricyclo[6.3.0.02,6]undeca-2,4-diene

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]+	406.22130	198.0
[M+Na]+	428.20324	204.1
[M-H]-	404.20674	199.2
[M+NH4]+	423.24784	208.9
[M+K]+	444.17718	197.2
[M+H-H2O]+	388.21128	184.6
[M+HCOO]-	450.21222	204.8
[M+CH3COO]-	464.22787	204.2
[M+Na-2H]-	426.18869	191.3
[M]+	405.21347	190.8
[M]-	405.21457	190.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

406.22130

198.0

[M+Na]+

428.20324

204.1

[M-H]-

404.20674

199.2

[M+NH4]+

423.24784

208.9

[M+K]+

444.17718

197.2

[M+H-H2O]+

388.21128

184.6

[M+HCOO]-

450.21222

204.8

[M+CH3COO]-

464.22787

204.2

[M+Na-2H]-

426.18869

191.3

[M]+

405.21347

190.8

[M]-

405.21457

190.8

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

Lorpiprazole

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe