CID 46272452

1-phenyl-4-(4-{2-phenyl-1h,4h,5h,6h,7h,8h-cyclohepta[b]pyrrol-1-yl}benzoyl)piperazine

Structural Information

Molecular Formula
C32H33N3O
SMILES
C1CCC2=C(CC1)N(C(=C2)C3=CC=CC=C3)C4=CC=C(C=C4)C(=O)N5CCN(CC5)C6=CC=CC=C6
InChI
InChI=1S/C32H33N3O/c36-32(34-22-20-33(21-23-34)28-13-7-3-8-14-28)26-16-18-29(19-17-26)35-30-15-9-2-6-12-27(30)24-31(35)25-10-4-1-5-11-25/h1,3-5,7-8,10-11,13-14,16-19,24H,2,6,9,12,15,20-23H2
InChIKey
HOKWZYFCXHEJTP-UHFFFAOYSA-N
Compound name
(4-phenylpiperazin-1-yl)-[4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)phenyl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

475.26236 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.26964 223.7
[M+Na]+ 498.25158 225.5
[M-H]- 474.25508 234.7
[M+NH4]+ 493.29618 227.8
[M+K]+ 514.22552 220.2
[M+H-H2O]+ 458.25962 209.8
[M+HCOO]- 520.26056 233.7
[M+CH3COO]- 534.27621 228.1
[M+Na-2H]- 496.23703 218.8
[M]+ 475.26181 213.3
[M]- 475.26291 213.3
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

No patent data available for this compound.