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
1
Annotation Hits

5
References

36
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

literature stripe

Patent stripe

patents stripe