CID 3045380

Lorpiprazole

Structural Information

Molecular Formula
C21H26F3N5
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

compound 2d structure
3
Annotation Hits

2
References

145
Patents

405.21402 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.22130 194.4
[M+Na]+ 428.20324 201.4
[M+NH4]+ 423.24784 199.0
[M+K]+ 444.17718 200.7
[M-H]- 404.20674 192.5
[M+Na-2H]- 426.18869 195.5
[M]+ 405.21347 194.4
[M]- 405.21457 194.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.