CID 25175001

Db-105

Structural Information

Molecular Formula
C20H23NO3
SMILES
C1C[C@@H](CN(C1)C[C@H]2COC3=CC=CC=C3O2)C4=CC(=CC=C4)O
InChI
InChI=1S/C20H23NO3/c22-17-7-3-5-15(11-17)16-6-4-10-21(12-16)13-18-14-23-19-8-1-2-9-20(19)24-18/h1-3,5,7-9,11,16,18,22H,4,6,10,12-14H2/t16-,18-/m0/s1
InChIKey
FOESNAGBEJURCI-WMZOPIPTSA-N
Compound name
3-[(3R)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

22
Patents

325.1678 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.17508 179.1
[M+Na]+ 348.15702 193.8
[M+NH4]+ 343.20162 187.8
[M+K]+ 364.13096 185.9
[M-H]- 324.16052 188.1
[M+Na-2H]- 346.14247 186.0
[M]+ 325.16725 183.9
[M]- 325.16835 183.9
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

patents stripe