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]+ 416.18880 205.0
[M+Na]+ 438.17074 212.0
[M-H]- 414.17424 211.2
[M+NH4]+ 433.21534 213.0
[M+K]+ 454.14468 206.1
[M+H-H2O]+ 398.17878 192.0
[M+HCOO]- 460.17972 212.9
[M+CH3COO]- 474.19537 211.6
[M+Na-2H]- 436.15619 207.5
[M]+ 415.18097 200.6
[M]- 415.18207 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