CID 99088

Ester benzilique de pseudo-tropine

Structural Information

Molecular Formula
C22H25NO3
SMILES
CN1C2CCC1CC(C2)OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O
InChI
InChI=1S/C22H25NO3/c1-23-18-12-13-19(23)15-20(14-18)26-21(24)22(25,16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-20,25H,12-15H2,1H3
InChIKey
XXVZGWNHSCGMCT-UHFFFAOYSA-N
Compound name
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2,2-diphenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

19
References

83
Patents

351.18344 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.19072 185.1
[M+Na]+ 374.17266 188.4
[M-H]- 350.17616 190.4
[M+NH4]+ 369.21726 198.5
[M+K]+ 390.14660 183.6
[M+H-H2O]+ 334.18070 176.6
[M+HCOO]- 396.18164 197.9
[M+CH3COO]- 410.19729 210.4
[M+Na-2H]- 372.15811 186.6
[M]+ 351.18289 181.8
[M]- 351.18399 181.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe