CID 199480

Tropodifene

Structural Information

Molecular Formula
C25H29NO4
SMILES
CC(=O)OC1=CC=C(C=C1)CC(C2=CC=CC=C2)C(=O)OC3CC4CCC(C3)N4C
InChI
InChI=1S/C25H29NO4/c1-17(27)29-22-12-8-18(9-13-22)14-24(19-6-4-3-5-7-19)25(28)30-23-15-20-10-11-21(16-23)26(20)2/h3-9,12-13,20-21,23-24H,10-11,14-16H2,1-2H3
InChIKey
WYYRXLABEPJODI-UHFFFAOYSA-N
Compound name
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-(4-acetyloxyphenyl)-2-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

24
References

108
Patents

407.20966 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.216936 200.4
[M+Na]+ 430.198878 202.6
[M-H]- 406.202384 206.7
[M+NH4]+ 425.243483 212.0
[M+K]+ 446.172818 198.8
[M+H-H2O]+ 390.206920 190.8
[M+HCOO]- 452.207861 213.5
[M+CH3COO]- 466.223511 224.8
[M+Na-2H]- 428.184326 196.9
[M]+ 407.20911142 200.1
[M]- 407.21020858 200.1
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