CID 115454

3-tropanyl 4'-methoxytropate

Structural Information

Molecular Formula
C18H25NO4
SMILES
CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=C(C=C3)OC
InChI
InChI=1S/C18H25NO4/c1-19-13-5-6-14(19)10-16(9-13)23-18(21)17(11-20)12-3-7-15(22-2)8-4-12/h3-4,7-8,13-14,16-17,20H,5-6,9-11H2,1-2H3
InChIKey
OMPLHFKUSGGZFF-UHFFFAOYSA-N
Compound name
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-(4-methoxyphenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

319.17834 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.18562 175.8
[M+Na]+ 342.16756 184.8
[M+NH4]+ 337.21216 182.7
[M+K]+ 358.14150 181.5
[M-H]- 318.17106 176.5
[M+Na-2H]- 340.15301 177.1
[M]+ 319.17779 176.9
[M]- 319.17889 176.9
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