CID 215719

Brn 0593523

Structural Information

Molecular Formula
C28H38N2O6
SMILES
CCC(=O)C1=CC=C(C=C1)OCC(CN2CCN(CC2)CC(COC3=CC=C(C=C3)C(=O)CC)O)O
InChI
InChI=1S/C28H38N2O6/c1-3-27(33)21-5-9-25(10-6-21)35-19-23(31)17-29-13-15-30(16-14-29)18-24(32)20-36-26-11-7-22(8-12-26)28(34)4-2/h5-12,23-24,31-32H,3-4,13-20H2,1-2H3
InChIKey
QYFFNWKKZOLFQH-UHFFFAOYSA-N
Compound name
1-[4-[2-hydroxy-3-[4-[2-hydroxy-3-(4-propanoylphenoxy)propyl]piperazin-1-yl]propoxy]phenyl]propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

498.27298 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.28026 222.0
[M+Na]+ 521.26220 230.3
[M+NH4]+ 516.30680 224.2
[M+K]+ 537.23614 225.9
[M-H]- 497.26570 223.0
[M+Na-2H]- 519.24765 224.7
[M]+ 498.27243 222.9
[M]- 498.27353 222.9
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.