CID 984602

Mls000106319

Structural Information

Molecular Formula
C28H30N4O2
SMILES
C1CN(CCN1C2=CC=CC=C2)C(=O)C3=CC(=CC=C3)C(=O)N4CCN(CC4)C5=CC=CC=C5
InChI
InChI=1S/C28H30N4O2/c33-27(31-18-14-29(15-19-31)25-10-3-1-4-11-25)23-8-7-9-24(22-23)28(34)32-20-16-30(17-21-32)26-12-5-2-6-13-26/h1-13,22H,14-21H2
InChIKey
ANIYBQKJLOCTTB-UHFFFAOYSA-N
Compound name
[3-(4-phenylpiperazine-1-carbonyl)phenyl]-(4-phenylpiperazin-1-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

3
Patents

454.23688 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.244156 213.6
[M+Na]+ 477.226098 213.6
[M-H]- 453.229604 220.6
[M+NH4]+ 472.270703 213.7
[M+K]+ 493.200038 205.9
[M+H-H2O]+ 437.234140 197.2
[M+HCOO]- 499.235081 220.8
[M+CH3COO]- 513.250731 217.0
[M+Na-2H]- 475.211546 210.9
[M]+ 454.23633142 203.2
[M]- 454.23742858 203.2
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

patents stripe