CID 3064094

101976-00-5

Structural Information

Molecular Formula
C23H30N2O3
SMILES
C1CN(CCN1CCCC(=O)O)CCOC(C2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C23H30N2O3/c26-22(27)12-7-13-24-14-16-25(17-15-24)18-19-28-23(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-6,8-11,23H,7,12-19H2,(H,26,27)
InChIKey
JBZSQAMJWWICNB-UHFFFAOYSA-N
Compound name
4-[4-(2-benzhydryloxyethyl)piperazin-1-yl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

382.22565 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.232926 194.7
[M+Na]+ 405.214868 195.1
[M-H]- 381.218374 197.8
[M+NH4]+ 400.259473 201.3
[M+K]+ 421.188808 190.1
[M+H-H2O]+ 365.222910 182.8
[M+HCOO]- 427.223851 207.4
[M+CH3COO]- 441.239501 216.7
[M+Na-2H]- 403.200316 194.1
[M]+ 382.22510142 191.5
[M]- 382.22619858 191.5
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