CID 44182

Alpha-(3-methyl-1-butynyl)mandelic acid 3-quinuclidinyl ester

Structural Information

Molecular Formula
C20H25NO3
SMILES
CC(C)C#CC(C1=CC=CC=C1)(C(=O)OC2CN3CCC2CC3)O
InChI
InChI=1S/C20H25NO3/c1-15(2)8-11-20(23,17-6-4-3-5-7-17)19(22)24-18-14-21-12-9-16(18)10-13-21/h3-7,15-16,18,23H,9-10,12-14H2,1-2H3
InChIKey
IKFYWULJJZOMAD-UHFFFAOYSA-N
Compound name
1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-5-methyl-2-phenylhex-3-ynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.18344 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.190716 186.4
[M+Na]+ 350.172658 191.0
[M-H]- 326.176164 181.6
[M+NH4]+ 345.217263 200.4
[M+K]+ 366.146598 181.7
[M+H-H2O]+ 310.180700 174.6
[M+HCOO]- 372.181641 186.8
[M+CH3COO]- 386.197291 191.1
[M+Na-2H]- 348.158106 191.0
[M]+ 327.18289142 181.1
[M]- 327.18398858 181.1
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

No patent data available for this compound.