CID 3046248

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

Structural Information

Molecular Formula
C22H27FN2O3
SMILES
C1CN(CCN1CCC(=O)O)CCOC(C2=CC=CC=C2)C3=CC=C(C=C3)F
InChI
InChI=1S/C22H27FN2O3/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
YHKKVXZGTGCXTP-UHFFFAOYSA-N
Compound name
3-[4-[2-[(4-fluorophenyl)-phenylmethoxy]ethyl]piperazin-1-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

386.20056 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.20784 193.9
[M+Na]+ 409.18978 195.8
[M-H]- 385.19328 196.2
[M+NH4]+ 404.23438 200.6
[M+K]+ 425.16372 190.5
[M+H-H2O]+ 369.19782 181.4
[M+HCOO]- 431.19876 205.9
[M+CH3COO]- 445.21441 217.6
[M+Na-2H]- 407.17523 192.5
[M]+ 386.20001 189.8
[M]- 386.20111 189.8
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

patents stripe