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]+ 352.190716 180.8
[M+Na]+ 374.172658 180.9
[M-H]- 350.176164 179.6
[M+NH4]+ 369.217263 194.7
[M+K]+ 390.146598 176.8
[M+H-H2O]+ 334.180700 171.9
[M+HCOO]- 396.181641 186.5
[M+CH3COO]- 410.197291 186.8
[M+Na-2H]- 372.158106 189.8
[M]+ 351.18289142 180.1
[M]- 351.18398858 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