CID 56513

92957-19-2

Structural Information

Molecular Formula
C22H23NO3
SMILES
CN1CCC(CC1)OC(=O)C(C#CC2=CC=CC=C2)(C3=CC=CC=C3)O
InChI
InChI=1S/C22H23NO3/c1-23-16-13-20(14-17-23)26-21(24)22(25,19-10-6-3-7-11-19)15-12-18-8-4-2-5-9-18/h2-11,20,25H,13-14,16-17H2,1H3
InChIKey
QPZCIHUWGXRMCU-UHFFFAOYSA-N
Compound name
(1-methylpiperidin-4-yl) 2-hydroxy-2,4-diphenylbut-3-ynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

349.1678 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.17508 190.3
[M+Na]+ 372.15702 195.9
[M-H]- 348.16052 192.7
[M+NH4]+ 367.20162 198.5
[M+K]+ 388.13096 187.8
[M+H-H2O]+ 332.16506 174.7
[M+HCOO]- 394.16600 199.0
[M+CH3COO]- 408.18165 212.6
[M+Na-2H]- 370.14247 190.4
[M]+ 349.16725 180.1
[M]- 349.16835 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