CID 3087452

8-methyl-8-azabicyclo(3.2.1)oct-3-yl 3-carbisobutoxy 3-phenylpropionate

Structural Information

Molecular Formula
C22H31NO4
SMILES
CC(C)COC(=O)C(CC(=O)OC1CC2CCC(C1)N2C)C3=CC=CC=C3
InChI
InChI=1S/C22H31NO4/c1-15(2)14-26-22(25)20(16-7-5-4-6-8-16)13-21(24)27-19-11-17-9-10-18(12-19)23(17)3/h4-8,15,17-20H,9-14H2,1-3H3
InChIKey
ZLGDAOZNMMSKCW-UHFFFAOYSA-N
Compound name
4-O-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-O-(2-methylpropyl) 2-phenylbutanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

373.2253 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.23258 193.9
[M+Na]+ 396.21452 195.2
[M-H]- 372.21802 196.7
[M+NH4]+ 391.25912 207.2
[M+K]+ 412.18846 192.9
[M+H-H2O]+ 356.22256 185.9
[M+HCOO]- 418.22350 205.8
[M+CH3COO]- 432.23915 219.6
[M+Na-2H]- 394.19997 189.3
[M]+ 373.22475 194.4
[M]- 373.22585 194.4
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.