CID 3066005

1-(3-piperidinopropionyl)-4-(2-hydroxy-3-(4-nitrophenoxy)propyl)piperazine dihydrochloride

Structural Information

Molecular Formula
C21H32N4O5
SMILES
C1CCN(CC1)CCC(=O)N2CCN(CC2)CC(COC3=CC=C(C=C3)[N+](=O)[O-])O
InChI
InChI=1S/C21H32N4O5/c26-19(17-30-20-6-4-18(5-7-20)25(28)29)16-23-12-14-24(15-13-23)21(27)8-11-22-9-2-1-3-10-22/h4-7,19,26H,1-3,8-17H2
InChIKey
INPPMNAGWONWOV-UHFFFAOYSA-N
Compound name
1-[4-[2-hydroxy-3-(4-nitrophenoxy)propyl]piperazin-1-yl]-3-piperidin-1-ylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

420.23727 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.24455 199.8
[M+Na]+ 443.22649 196.9
[M-H]- 419.22999 201.2
[M+NH4]+ 438.27109 202.4
[M+K]+ 459.20043 189.4
[M+H-H2O]+ 403.23453 192.0
[M+HCOO]- 465.23547 208.7
[M+CH3COO]- 479.25112 216.7
[M+Na-2H]- 441.21194 199.5
[M]+ 420.23672 191.1
[M]- 420.23782 191.1
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.