CID 56587994

1382481-79-9

Structural Information

Molecular Formula
C22H23NO3
SMILES
COC1=CC=C(C=C1)C#CC2=CC=C(C=C2)C(=O)N3CCC[C@H](C3)CO
InChI
InChI=1S/C22H23NO3/c1-26-21-12-8-18(9-13-21)5-4-17-6-10-20(11-7-17)22(25)23-14-2-3-19(15-23)16-24/h6-13,19,24H,2-3,14-16H2,1H3/t19-/m1/s1
InChIKey
VSLWUPHHCFQTDB-LJQANCHMSA-N
Compound name
[(3R)-3-(hydroxymethyl)piperidin-1-yl]-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

82
Patents

349.1678 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.17508 186.8
[M+Na]+ 372.15702 199.5
[M+NH4]+ 367.20162 190.2
[M+K]+ 388.13096 188.6
[M-H]- 348.16052 183.1
[M+Na-2H]- 370.14247 190.7
[M]+ 349.16725 186.7
[M]- 349.16835 186.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe