CID 91085

Piperazine, 1-(p-tert-butylbenzyl)-4-(3-(p-chlorophenyl)-3-phenylpropyl)-, dimaleate

Structural Information

Molecular Formula
C30H37ClN2
SMILES
CC(C)(C)C1=CC=C(C=C1)CN2CCN(CC2)CCC(C3=CC=CC=C3)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C30H37ClN2/c1-30(2,3)27-13-9-24(10-14-27)23-33-21-19-32(20-22-33)18-17-29(25-7-5-4-6-8-25)26-11-15-28(31)16-12-26/h4-16,29H,17-23H2,1-3H3
InChIKey
MDRQBHYCLWTDRG-UHFFFAOYSA-N
Compound name
1-[(4-tert-butylphenyl)methyl]-4-[3-(4-chlorophenyl)-3-phenylpropyl]piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

460.26453 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.27181 219.2
[M+Na]+ 483.25375 221.6
[M-H]- 459.25725 226.3
[M+NH4]+ 478.29835 224.5
[M+K]+ 499.22769 212.5
[M+H-H2O]+ 443.26179 205.8
[M+HCOO]- 505.26273 225.9
[M+CH3COO]- 519.27838 224.3
[M+Na-2H]- 481.23920 217.1
[M]+ 460.26398 216.9
[M]- 460.26508 216.9
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.