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]+ 336.18056 178.6
[M+Na]+ 358.16250 184.8
[M-H]- 334.16600 183.0
[M+NH4]+ 353.20710 194.6
[M+K]+ 374.13644 183.1
[M+H-H2O]+ 318.17054 171.2
[M+HCOO]- 380.17148 194.8
[M+CH3COO]- 394.18713 212.4
[M+Na-2H]- 356.14795 177.8
[M]+ 335.17273 183.1
[M]- 335.17383 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.