CID 3058329

1,2,3,4,4a,5-hexahydro-9-chlor-3-phenaethyl-7-phenyl-pyrazino(1,2-a)(1,4)benzodiazepin

Structural Information

Molecular Formula
C26H26ClN3
SMILES
C1CN2C(CN=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4)CN1CCC5=CC=CC=C5
InChI
InChI=1S/C26H26ClN3/c27-22-11-12-25-24(17-22)26(21-9-5-2-6-10-21)28-18-23-19-29(15-16-30(23)25)14-13-20-7-3-1-4-8-20/h1-12,17,23H,13-16,18-19H2
InChIKey
CBNKDVVYLNXTDK-UHFFFAOYSA-N
Compound name
9-chloro-7-phenyl-3-(2-phenylethyl)-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

415.18152 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.188796 205.0
[M+Na]+ 438.170738 212.0
[M-H]- 414.174244 211.2
[M+NH4]+ 433.215343 213.0
[M+K]+ 454.144678 206.1
[M+H-H2O]+ 398.178780 192.0
[M+HCOO]- 460.179721 212.9
[M+CH3COO]- 474.195371 211.6
[M+Na-2H]- 436.156186 207.5
[M]+ 415.18097142 200.6
[M]- 415.18206858 200.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe