CID 3071145

(+)-2-alpha-tropanyl 3,4,5-trimethoxybenzoate

Structural Information

Molecular Formula
C18H25NO5
SMILES
CN1[C@@H]2CCC1CCC2OC(=O)C3=CC(=C(C(=C3)OC)OC)OC
InChI
InChI=1S/C18H25NO5/c1-19-12-5-7-13(19)14(8-6-12)24-18(20)11-9-15(21-2)17(23-4)16(10-11)22-3/h9-10,12-14H,5-8H2,1-4H3/t12?,13-,14?/m1/s1
InChIKey
RCYQXSCEIUPTHM-ROKHWSDSSA-N
Compound name
[(1R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] 3,4,5-trimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.17328 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.180556 178.6
[M+Na]+ 358.162498 184.8
[M-H]- 334.166004 183.0
[M+NH4]+ 353.207103 194.6
[M+K]+ 374.136438 183.1
[M+H-H2O]+ 318.170540 171.2
[M+HCOO]- 380.171481 194.8
[M+CH3COO]- 394.187131 212.4
[M+Na-2H]- 356.147946 177.8
[M]+ 335.17273142 183.1
[M]- 335.17382858 183.1
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.