CID 58873

Alpha-benzylmandelic acid 3-quinuclidinyl ester hydrochloride

Structural Information

Molecular Formula
C22H25NO3
SMILES
C1CN2CCC1C(C2)OC(=O)C(CC3=CC=CC=C3)(C4=CC=CC=C4)O
InChI
InChI=1S/C22H25NO3/c24-21(26-20-16-23-13-11-18(20)12-14-23)22(25,19-9-5-2-6-10-19)15-17-7-3-1-4-8-17/h1-10,18,20,25H,11-16H2
InChIKey
XCDQUFQBIQINAI-UHFFFAOYSA-N
Compound name
1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2,3-diphenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

351.18344 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.19072 180.8
[M+Na]+ 374.17266 180.9
[M-H]- 350.17616 179.6
[M+NH4]+ 369.21726 194.7
[M+K]+ 390.14660 176.8
[M+H-H2O]+ 334.18070 171.9
[M+HCOO]- 396.18164 186.5
[M+CH3COO]- 410.19729 186.8
[M+Na-2H]- 372.15811 189.8
[M]+ 351.18289 180.1
[M]- 351.18399 180.1
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

patents stripe