CID 3046254

1-piperazinepropionic acid, 4-(2-(p-chlorophenyl-phenylmethoxy)ethyl)-, dimaleate

Structural Information

Molecular Formula
C22H27ClN2O3
SMILES
C1CN(CCN1CCC(=O)O)CCOC(C2=CC=CC=C2)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C22H27ClN2O3/c23-20-8-6-19(7-9-20)22(18-4-2-1-3-5-18)28-17-16-25-14-12-24(13-15-25)11-10-21(26)27/h1-9,22H,10-17H2,(H,26,27)
InChIKey
UVDWGJKQLARNNE-UHFFFAOYSA-N
Compound name
3-[4-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]piperazin-1-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.17102 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.178296 195.6
[M+Na]+ 425.160238 198.2
[M-H]- 401.163744 199.1
[M+NH4]+ 420.204843 202.6
[M+K]+ 441.134178 191.9
[M+H-H2O]+ 385.168280 184.6
[M+HCOO]- 447.169221 204.1
[M+CH3COO]- 461.184871 218.5
[M+Na-2H]- 423.145686 194.5
[M]+ 402.17047142 194.9
[M]- 402.17156858 194.9
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.