CID 3046280

4-(2-((alpha-propylbenzyl)oxy)ethyl)-1-piperazinepropionic acid maleate (1:2)

Structural Information

Molecular Formula
C19H30N2O3
SMILES
CCCC(C1=CC=CC=C1)OCCN2CCN(CC2)CCC(=O)O
InChI
InChI=1S/C19H30N2O3/c1-2-6-18(17-7-4-3-5-8-17)24-16-15-21-13-11-20(12-14-21)10-9-19(22)23/h3-5,7-8,18H,2,6,9-16H2,1H3,(H,22,23)
InChIKey
HQNGMBDDAMDUPG-UHFFFAOYSA-N
Compound name
3-[4-[2-(1-phenylbutoxy)ethyl]piperazin-1-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.22565 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.23293 184.0
[M+Na]+ 357.21487 185.2
[M-H]- 333.21837 184.3
[M+NH4]+ 352.25947 193.3
[M+K]+ 373.18881 181.6
[M+H-H2O]+ 317.22291 173.8
[M+HCOO]- 379.22385 196.9
[M+CH3COO]- 393.23950 208.9
[M+Na-2H]- 355.20032 183.0
[M]+ 334.22510 182.3
[M]- 334.22620 182.3
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.