CID 3086618

Zamifenacin

Structural Information

Molecular Formula
C27H29NO3
SMILES
C1C[C@H](CN(C1)CCC2=CC3=C(C=C2)OCO3)OC(C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C27H29NO3/c1-3-8-22(9-4-1)27(23-10-5-2-6-11-23)31-24-12-7-16-28(19-24)17-15-21-13-14-25-26(18-21)30-20-29-25/h1-6,8-11,13-14,18,24,27H,7,12,15-17,19-20H2/t24-/m1/s1
InChIKey
BDNFQGRSKSQXRI-XMMPIXPASA-N
Compound name
(3R)-3-benzhydryloxy-1-[2-(1,3-benzodioxol-5-yl)ethyl]piperidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

16
References

663
Patents

415.21475 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.22203 201.1
[M+Na]+ 438.20397 203.1
[M-H]- 414.20747 212.3
[M+NH4]+ 433.24857 208.2
[M+K]+ 454.17791 199.7
[M+H-H2O]+ 398.21201 189.7
[M+HCOO]- 460.21295 214.4
[M+CH3COO]- 474.22860 208.5
[M+Na-2H]- 436.18942 200.8
[M]+ 415.21420 198.6
[M]- 415.21530 198.6
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