CID 91077

1-(p-tert-butylbenzyl)-4-(4-alpha-p-chlorophenylbenzyloxybutyl)piperazine dimaleate

Structural Information

Molecular Formula
C32H41ClN2O
SMILES
CC(C)(C)C1=CC=C(C=C1)CN2CCN(CC2)CCCCOC(C3=CC=CC=C3)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C32H41ClN2O/c1-32(2,3)29-15-11-26(12-16-29)25-35-22-20-34(21-23-35)19-7-8-24-36-31(27-9-5-4-6-10-27)28-13-17-30(33)18-14-28/h4-6,9-18,31H,7-8,19-25H2,1-3H3
InChIKey
YRFFNMSLQAUOPP-UHFFFAOYSA-N
Compound name
1-[(4-tert-butylphenyl)methyl]-4-[4-[(4-chlorophenyl)-phenylmethoxy]butyl]piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

504.29074 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.29802 230.7
[M+Na]+ 527.27996 232.0
[M-H]- 503.28346 237.5
[M+NH4]+ 522.32456 234.1
[M+K]+ 543.25390 223.3
[M+H-H2O]+ 487.28800 216.7
[M+HCOO]- 549.28894 236.9
[M+CH3COO]- 563.30459 242.4
[M+Na-2H]- 525.26541 227.8
[M]+ 504.29019 230.4
[M]- 504.29129 230.4
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.