CID 68938

Acoxatrine

Structural Information

Molecular Formula
C23H28N2O3
SMILES
CC(=O)NCC1(CCN(CC1)CC2COC3=CC=CC=C3O2)C4=CC=CC=C4
InChI
InChI=1S/C23H28N2O3/c1-18(26)24-17-23(19-7-3-2-4-8-19)11-13-25(14-12-23)15-20-16-27-21-9-5-6-10-22(21)28-20/h2-10,20H,11-17H2,1H3,(H,24,26)
InChIKey
WSWPNPUMDWOKAR-UHFFFAOYSA-N
Compound name
N-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-phenylpiperidin-4-yl]methyl]acetamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

33
Patents

380.21 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.21728 194.1
[M+Na]+ 403.19922 196.4
[M-H]- 379.20272 202.3
[M+NH4]+ 398.24382 203.1
[M+K]+ 419.17316 194.1
[M+H-H2O]+ 363.20726 182.6
[M+HCOO]- 425.20820 206.6
[M+CH3COO]- 439.22385 201.5
[M+Na-2H]- 401.18467 197.7
[M]+ 380.20945 189.9
[M]- 380.21055 189.9
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.