CID 56512

Alpha-(phenylethynyl)mandelic acid 3-quinuclidinyl ester

Structural Information

Molecular Formula
C23H23NO3
SMILES
C1CN2CCC1C(C2)OC(=O)C(C#CC3=CC=CC=C3)(C4=CC=CC=C4)O
InChI
InChI=1S/C23H23NO3/c25-22(27-21-17-24-15-12-19(21)13-16-24)23(26,20-9-5-2-6-10-20)14-11-18-7-3-1-4-8-18/h1-10,19,21,26H,12-13,15-17H2
InChIKey
IHKNDYGDKUBCFR-UHFFFAOYSA-N
Compound name
1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2,4-diphenylbut-3-ynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

361.1678 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.17508 192.3
[M+Na]+ 384.15702 197.3
[M-H]- 360.16052 189.6
[M+NH4]+ 379.20162 204.3
[M+K]+ 400.13096 185.6
[M+H-H2O]+ 344.16506 178.5
[M+HCOO]- 406.16600 193.8
[M+CH3COO]- 420.18165 196.6
[M+Na-2H]- 382.14247 198.3
[M]+ 361.16725 185.8
[M]- 361.16835 185.8
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