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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	362.175076	192.3
[M+Na]+	384.157018	197.3
[M-H]-	360.160524	189.6
[M+NH4]+	379.201623	204.3
[M+K]+	400.130958	185.6
[M+H-H2O]+	344.165060	178.5
[M+HCOO]-	406.166001	193.8
[M+CH3COO]-	420.181651	196.6
[M+Na-2H]-	382.142466	198.3
[M]+	361.16725142	185.8
[M]-	361.16834858	185.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe