CID 55622

Ethanone, 1-(2,4-bis(2-hydroxy-3-(4-morpholinyl)propoxy)phenyl)-, dihydrochloride

Structural Information

Molecular Formula
C22H34N2O7
SMILES
CC(=O)C1=C(C=C(C=C1)OCC(CN2CCOCC2)O)OCC(CN3CCOCC3)O
InChI
InChI=1S/C22H34N2O7/c1-17(25)21-3-2-20(30-15-18(26)13-23-4-8-28-9-5-23)12-22(21)31-16-19(27)14-24-6-10-29-11-7-24/h2-3,12,18-19,26-27H,4-11,13-16H2,1H3
InChIKey
KTHRCBAZVVBVHL-UHFFFAOYSA-N
Compound name
1-[2,4-bis(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

438.2366 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.24388 205.1
[M+Na]+ 461.22582 202.8
[M-H]- 437.22932 207.8
[M+NH4]+ 456.27042 205.7
[M+K]+ 477.19976 203.3
[M+H-H2O]+ 421.23386 193.6
[M+HCOO]- 483.23480 210.3
[M+CH3COO]- 497.25045 224.5
[M+Na-2H]- 459.21127 201.8
[M]+ 438.23605 202.6
[M]- 438.23715 202.6
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.