CID 113754

63716-19-8

Structural Information

Molecular Formula
C22H28N2O4
SMILES
CCC(=O)OC1=CC=C(C=C1)OCC(CN2CCN(CC2)C3=CC=CC=C3)O
InChI
InChI=1S/C22H28N2O4/c1-2-22(26)28-21-10-8-20(9-11-21)27-17-19(25)16-23-12-14-24(15-13-23)18-6-4-3-5-7-18/h3-11,19,25H,2,12-17H2,1H3
InChIKey
CUYFBDNSBSBVCF-UHFFFAOYSA-N
Compound name
[4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]phenyl] propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.2049 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.21218 193.7
[M+Na]+ 407.19412 195.4
[M-H]- 383.19762 197.5
[M+NH4]+ 402.23872 200.5
[M+K]+ 423.16806 191.4
[M+H-H2O]+ 367.20216 182.1
[M+HCOO]- 429.20310 206.9
[M+CH3COO]- 443.21875 216.5
[M+Na-2H]- 405.17957 193.0
[M]+ 384.20435 191.9
[M]- 384.20545 191.9
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

No patent data available for this compound.