CID 71315278

(3s,4r)-3-[(1,3-dioxaindan-5-yloxy)methyl]-4-(4-ethoxyphenyl)piperidine

Structural Information

Molecular Formula
C21H25NO4
SMILES
CCOC1=CC=C(C=C1)[C@@H]2CCNC[C@H]2COC3=CC4=C(C=C3)OCO4
InChI
InChI=1S/C21H25NO4/c1-2-23-17-5-3-15(4-6-17)19-9-10-22-12-16(19)13-24-18-7-8-20-21(11-18)26-14-25-20/h3-8,11,16,19,22H,2,9-10,12-14H2,1H3/t16-,19-/m0/s1
InChIKey
NRDNQJUHWODZBN-LPHOPBHVSA-N
Compound name
(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-ethoxyphenyl)piperidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

355.17834 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.185616 184.0
[M+Na]+ 378.167558 188.2
[M-H]- 354.171064 192.0
[M+NH4]+ 373.212163 194.1
[M+K]+ 394.141498 185.7
[M+H-H2O]+ 338.175600 174.7
[M+HCOO]- 400.176541 198.1
[M+CH3COO]- 414.192191 193.0
[M+Na-2H]- 376.153006 185.5
[M]+ 355.17779142 183.3
[M]- 355.17888858 183.3
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

patents stripe