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]+ 374.232576 193.9
[M+Na]+ 396.214518 195.2
[M-H]- 372.218024 196.7
[M+NH4]+ 391.259123 207.2
[M+K]+ 412.188458 192.9
[M+H-H2O]+ 356.222560 185.9
[M+HCOO]- 418.223501 205.8
[M+CH3COO]- 432.239151 219.6
[M+Na-2H]- 394.199966 189.3
[M]+ 373.22475142 194.4
[M]- 373.22584858 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.