CID 3058680

1,2,3,3-tetramethyl-2-azabicyclo(2.2.2)octan-5-trans-ol 3,4-dimethoxybenzoate

Structural Information

Molecular Formula
C20H29NO4
SMILES
C[C@]12CC[C@H]([C@@H](C1)OC(=O)C3=CC(=C(C=C3)OC)OC)C(N2C)(C)C
InChI
InChI=1S/C20H29NO4/c1-19(2)14-9-10-20(3,21(19)4)12-17(14)25-18(22)13-7-8-15(23-5)16(11-13)24-6/h7-8,11,14,17H,9-10,12H2,1-6H3/t14-,17-,20+/m1/s1
InChIKey
IVHLCWIIYAJLKJ-ZTQAJYAQSA-N
Compound name
[(1S,4S,5R)-1,2,3,3-tetramethyl-2-azabicyclo[2.2.2]octan-5-yl] 3,4-dimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.20966 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.21694 185.4
[M+Na]+ 370.19888 191.1
[M-H]- 346.20238 183.9
[M+NH4]+ 365.24348 206.0
[M+K]+ 386.17282 188.8
[M+H-H2O]+ 330.20692 177.7
[M+HCOO]- 392.20786 193.1
[M+CH3COO]- 406.22351 219.9
[M+Na-2H]- 368.18433 191.9
[M]+ 347.20911 192.6
[M]- 347.21021 192.6
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.