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]+ 385.212176 193.7
[M+Na]+ 407.194118 195.4
[M-H]- 383.197624 197.5
[M+NH4]+ 402.238723 200.5
[M+K]+ 423.168058 191.4
[M+H-H2O]+ 367.202160 182.1
[M+HCOO]- 429.203101 206.9
[M+CH3COO]- 443.218751 216.5
[M+Na-2H]- 405.179566 193.0
[M]+ 384.20435142 191.9
[M]- 384.20544858 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.