CID 53008

5-benzofuranol, 3-phenyl-2-((4-phenyl-1-piperazinyl)methyl)-4-piperidinomethyl-, hemihydrate

Structural Information

Molecular Formula
C31H35N3O2
SMILES
C1CCN(CC1)CC2=C(C=CC3=C2C(=C(O3)CN4CCN(CC4)C5=CC=CC=C5)C6=CC=CC=C6)O
InChI
InChI=1S/C31H35N3O2/c35-27-14-15-28-31(26(27)22-32-16-8-3-9-17-32)30(24-10-4-1-5-11-24)29(36-28)23-33-18-20-34(21-19-33)25-12-6-2-7-13-25/h1-2,4-7,10-15,35H,3,8-9,16-23H2
InChIKey
NEQSIDQXUGWRHY-UHFFFAOYSA-N
Compound name
3-phenyl-2-[(4-phenylpiperazin-1-yl)methyl]-4-(piperidin-1-ylmethyl)-1-benzofuran-5-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

481.27292 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 482.28020 220.1
[M+Na]+ 504.26214 222.7
[M-H]- 480.26564 229.8
[M+NH4]+ 499.30674 222.3
[M+K]+ 520.23608 214.7
[M+H-H2O]+ 464.27018 205.2
[M+HCOO]- 526.27112 228.8
[M+CH3COO]- 540.28677 224.6
[M+Na-2H]- 502.24759 216.3
[M]+ 481.27237 213.5
[M]- 481.27347 213.5
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.