CID 3058679

1,2,3,3-tetramethyl-2-azabicyclo(2.2.2)octan-5-trans-ol p-methoxybenzoate

Structural Information

Molecular Formula
C19H27NO3
SMILES
C[C@]12CC[C@H]([C@@H](C1)OC(=O)C3=CC(=CC=C3)OC)C(N2C)(C)C
InChI
InChI=1S/C19H27NO3/c1-18(2)15-9-10-19(3,20(18)4)12-16(15)23-17(21)13-7-6-8-14(11-13)22-5/h6-8,11,15-16H,9-10,12H2,1-5H3/t15-,16-,19+/m1/s1
InChIKey
JANSDUPUCLKZCY-MDZRGWNJSA-N
Compound name
[(1S,4S,5R)-1,2,3,3-tetramethyl-2-azabicyclo[2.2.2]octan-5-yl] 3-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.1991 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.20638 178.4
[M+Na]+ 340.18832 183.9
[M-H]- 316.19182 176.9
[M+NH4]+ 335.23292 200.1
[M+K]+ 356.16226 181.0
[M+H-H2O]+ 300.19636 170.6
[M+HCOO]- 362.19730 186.5
[M+CH3COO]- 376.21295 187.0
[M+Na-2H]- 338.17377 185.6
[M]+ 317.19855 183.4
[M]- 317.19965 183.4
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.