CID 9906649

Zd-2486

Structural Information

Molecular Formula
C20H25N3O3
SMILES
C[C@H](CC(=O)O)COC1=CC=C(C=C1)N2CCN(CC2)C3=CC=NC=C3
InChI
InChI=1S/C20H25N3O3/c1-16(14-20(24)25)15-26-19-4-2-17(3-5-19)22-10-12-23(13-11-22)18-6-8-21-9-7-18/h2-9,16H,10-15H2,1H3,(H,24,25)/t16-/m1/s1
InChIKey
RVVTUJLHUHZYOD-MRXNPFEDSA-N
Compound name
(3R)-3-methyl-4-[4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

23
Patents

355.1896 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.19688 186.2
[M+Na]+ 378.17882 189.0
[M-H]- 354.18232 189.0
[M+NH4]+ 373.22342 192.9
[M+K]+ 394.15276 184.3
[M+H-H2O]+ 338.18686 174.3
[M+HCOO]- 400.18780 198.6
[M+CH3COO]- 414.20345 212.0
[M+Na-2H]- 376.16427 186.6
[M]+ 355.18905 183.0
[M]- 355.19015 183.0
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