CID 72013

Beperidium iodide

Structural Information

Molecular Formula
C23H34N3O3
SMILES
CC[N+]1(CCC(CC1)OC(=O)C(C2=NOC3=CC=CC=C32)N4CCCCCC4)C
InChI
InChI=1S/C23H34N3O3/c1-3-26(2)16-12-18(13-17-26)28-23(27)22(25-14-8-4-5-9-15-25)21-19-10-6-7-11-20(19)29-24-21/h6-7,10-11,18,22H,3-5,8-9,12-17H2,1-2H3/q+1
InChIKey
CNTJFDRCJSXDAU-UHFFFAOYSA-N
Compound name
(1-ethyl-1-methylpiperidin-1-ium-4-yl) 2-(azepan-1-yl)-2-(1,2-benzoxazol-3-yl)acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

81
Patents

400.26 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.267276 198.8
[M+Na]+ 423.249218 200.2
[M-H]- 399.252724 205.4
[M+NH4]+ 418.293823 207.1
[M+K]+ 439.223158 194.7
[M+H-H2O]+ 383.257260 189.3
[M+HCOO]- 445.258201 207.9
[M+CH3COO]- 459.273851 213.4
[M+Na-2H]- 421.234666 199.1
[M]+ 400.25945142 191.2
[M]- 400.26054858 191.2
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