CID 3012007

(3r,4s)-3-(2,3-dihydro-1,4-benzodioxin-6-yloxymethyl)-4-(4-fluoro-phenyl)-1-pentyl-piperidine

Structural Information

Molecular Formula
C25H32FNO3
SMILES
CCCCCN1CC[C@@H]([C@H](C1)COC2=CC3=C(C=C2)OCCO3)C4=CC=C(C=C4)F
InChI
InChI=1S/C25H32FNO3/c1-2-3-4-12-27-13-11-23(19-5-7-21(26)8-6-19)20(17-27)18-30-22-9-10-24-25(16-22)29-15-14-28-24/h5-10,16,20,23H,2-4,11-15,17-18H2,1H3/t20-,23-/m1/s1
InChIKey
DTPRBDWFGWVWKY-NFBKMPQASA-N
Compound name
(3R,4S)-3-(2,3-dihydro-1,4-benzodioxin-6-yloxymethyl)-4-(4-fluorophenyl)-1-pentylpiperidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

413.23663 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.24391 205.5
[M+Na]+ 436.22585 208.4
[M-H]- 412.22935 212.2
[M+NH4]+ 431.27045 211.9
[M+K]+ 452.19979 204.9
[M+H-H2O]+ 396.23389 192.6
[M+HCOO]- 458.23483 215.8
[M+CH3COO]- 472.25048 212.0
[M+Na-2H]- 434.21130 205.1
[M]+ 413.23608 203.2
[M]- 413.23718 203.2
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

No patent data available for this compound.