CID 115455

3-tropanyl 4'-methyltropate

Structural Information

Molecular Formula
C18H25NO3
SMILES
CC1=CC=C(C=C1)C(CO)C(=O)OC2CC3CCC(C2)N3C
InChI
InChI=1S/C18H25NO3/c1-12-3-5-13(6-4-12)17(11-20)18(21)22-16-9-14-7-8-15(10-16)19(14)2/h3-6,14-17,20H,7-11H2,1-2H3
InChIKey
XFKXNUIIWKUVFV-UHFFFAOYSA-N
Compound name
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-(4-methylphenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.18344 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.19072 173.0
[M+Na]+ 326.17266 182.5
[M+NH4]+ 321.21726 180.5
[M+K]+ 342.14660 178.7
[M-H]- 302.17616 174.2
[M+Na-2H]- 324.15811 174.7
[M]+ 303.18289 174.4
[M]- 303.18399 174.4
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

No patent data available for this compound.