CID 114425

Lu 3-043

Structural Information

Molecular Formula
C25H34N2O2
SMILES
CC1(C2=CC=CC=C2C(O1)(CCCN3CCN(CC3)CCO)C4=CC=CC=C4)C
InChI
InChI=1S/C25H34N2O2/c1-24(2)22-11-6-7-12-23(22)25(29-24,21-9-4-3-5-10-21)13-8-14-26-15-17-27(18-16-26)19-20-28/h3-7,9-12,28H,8,13-20H2,1-2H3
InChIKey
XPSBVWSHDMECKJ-UHFFFAOYSA-N
Compound name
2-[4-[3-(3,3-dimethyl-1-phenyl-2-benzofuran-1-yl)propyl]piperazin-1-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

394.26202 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.269296 199.8
[M+Na]+ 417.251238 204.6
[M-H]- 393.254744 205.7
[M+NH4]+ 412.295843 212.5
[M+K]+ 433.225178 199.3
[M+H-H2O]+ 377.259280 188.9
[M+HCOO]- 439.260221 211.8
[M+CH3COO]- 453.275871 207.4
[M+Na-2H]- 415.236686 200.3
[M]+ 394.26147142 198.1
[M]- 394.26256858 198.1
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.