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 221.4
[M+Na]+ 521.26220 219.9
[M-H]- 497.26570 223.2
[M+NH4]+ 516.30680 222.4
[M+K]+ 537.23614 216.4
[M+H-H2O]+ 481.27024 209.4
[M+HCOO]- 543.27118 229.6
[M+CH3COO]- 557.28683 239.0
[M+Na-2H]- 519.24765 215.0
[M]+ 498.27243 221.3
[M]- 498.27353 221.3
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.