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]+ 395.26930 199.8
[M+Na]+ 417.25124 204.6
[M-H]- 393.25474 205.7
[M+NH4]+ 412.29584 212.5
[M+K]+ 433.22518 199.3
[M+H-H2O]+ 377.25928 188.9
[M+HCOO]- 439.26022 211.8
[M+CH3COO]- 453.27587 207.4
[M+Na-2H]- 415.23669 200.3
[M]+ 394.26147 198.1
[M]- 394.26257 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.