CID 3046244

1-piperazinepropionic acid, 4-(2-(diphenylmethoxy)ethyl)-, sodium salt, hemihydrate

Structural Information

Molecular Formula
C22H28N2O3
SMILES
C1CN(CCN1CCC(=O)O)CCOC(C2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C22H28N2O3/c25-21(26)11-12-23-13-15-24(16-14-23)17-18-27-22(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-10,22H,11-18H2,(H,25,26)
InChIKey
SMIJCZLORYPMIE-UHFFFAOYSA-N
Compound name
3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

368.21 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.21728 190.4
[M+Na]+ 391.19922 191.3
[M-H]- 367.20272 193.7
[M+NH4]+ 386.24382 197.5
[M+K]+ 407.17316 186.5
[M+H-H2O]+ 351.20726 178.7
[M+HCOO]- 413.20820 203.5
[M+CH3COO]- 427.22385 213.8
[M+Na-2H]- 389.18467 190.3
[M]+ 368.20945 186.8
[M]- 368.21055 186.8
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.