CID 13656427

5-(4-(4-(4-fluorophenyl)-1-piperazinyl)butyrylamino)-5h-dibenzo(a,d)cycloheptene maleate

Structural Information

Molecular Formula
C29H32FN3O
SMILES
C1CC2=CC=CC=C2C(C3=CC=CC=C31)NC(=O)CCCN4CCN(CC4)C5=CC=C(C=C5)F
InChI
InChI=1S/C29H32FN3O/c30-24-13-15-25(16-14-24)33-20-18-32(19-21-33)17-5-10-28(34)31-29-26-8-3-1-6-22(26)11-12-23-7-2-4-9-27(23)29/h1-4,6-9,13-16,29H,5,10-12,17-21H2,(H,31,34)
InChIKey
QXCVRMUFUAXQIG-UHFFFAOYSA-N
Compound name
4-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

457.25293 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.26021 214.2
[M+Na]+ 480.24215 216.5
[M-H]- 456.24565 220.4
[M+NH4]+ 475.28675 220.3
[M+K]+ 496.21609 212.5
[M+H-H2O]+ 440.25019 201.7
[M+HCOO]- 502.25113 224.8
[M+CH3COO]- 516.26678 219.0
[M+Na-2H]- 478.22760 214.2
[M]+ 457.25238 205.5
[M]- 457.25348 205.5
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.