CID 3072702

1-(4,4-bis(4-fluorophenyl)butyl)-4-(2-hydroxy-3-phenylmethylaminopropyl)piperazine

Structural Information

Molecular Formula
C30H37F2N3O
SMILES
C1CN(CCN1CCCC(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F)CC(CNCC4=CC=CC=C4)O
InChI
InChI=1S/C30H37F2N3O/c31-27-12-8-25(9-13-27)30(26-10-14-28(32)15-11-26)7-4-16-34-17-19-35(20-18-34)23-29(36)22-33-21-24-5-2-1-3-6-24/h1-3,5-6,8-15,29-30,33,36H,4,7,16-23H2
InChIKey
LWPSLBQTDYKNEJ-UHFFFAOYSA-N
Compound name
1-(benzylamino)-3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

23
Patents

493.29047 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.29775 223.1
[M+Na]+ 516.27969 222.6
[M-H]- 492.28319 226.1
[M+NH4]+ 511.32429 224.6
[M+K]+ 532.25363 213.8
[M+H-H2O]+ 476.28773 207.4
[M+HCOO]- 538.28867 232.7
[M+CH3COO]- 552.30432 242.2
[M+Na-2H]- 514.26514 219.2
[M]+ 493.28992 215.5
[M]- 493.29102 215.5
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