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

0
Patents

382.22565 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.23293 194.7
[M+Na]+ 405.21487 195.1
[M-H]- 381.21837 197.8
[M+NH4]+ 400.25947 201.3
[M+K]+ 421.18881 190.1
[M+H-H2O]+ 365.22291 182.8
[M+HCOO]- 427.22385 207.4
[M+CH3COO]- 441.23950 216.7
[M+Na-2H]- 403.20032 194.1
[M]+ 382.22510 191.5
[M]- 382.22620 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