CID 59054

2-oxaspiro(4.4)nonane-3-acetic acid, 1-oxo-1-phenyl-, 1-methyl-4-piperidyl ester

Structural Information

Molecular Formula
C22H29NO4
SMILES
CN1CCC(CC1)OC(=O)CC2(CC3(CCCC3)C(=O)O2)C4=CC=CC=C4
InChI
InChI=1S/C22H29NO4/c1-23-13-9-18(10-14-23)26-19(24)15-22(17-7-3-2-4-8-17)16-21(20(25)27-22)11-5-6-12-21/h2-4,7-8,18H,5-6,9-16H2,1H3
InChIKey
HSLUGXGVPLWRMZ-UHFFFAOYSA-N
Compound name
(1-methylpiperidin-4-yl) 2-(1-oxo-3-phenyl-2-oxaspiro[4.4]nonan-3-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

371.20966 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.21694 190.8
[M+Na]+ 394.19888 193.8
[M-H]- 370.20238 200.5
[M+NH4]+ 389.24348 206.9
[M+K]+ 410.17282 191.4
[M+H-H2O]+ 354.20692 182.6
[M+HCOO]- 416.20786 204.5
[M+CH3COO]- 430.22351 199.5
[M+Na-2H]- 392.18433 187.8
[M]+ 371.20911 186.0
[M]- 371.21021 186.0
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.