CID 128578

4'-(2-hydroxy-3-(isopropylamino)propoxy)-3'-((pentyloxy)methyl)acetophenone fumarate (2:1)

Structural Information

Molecular Formula
C20H33NO4
SMILES
CCCCCOCC1=C(C=CC(=C1)C(=O)C)OCC(CNC(C)C)O
InChI
InChI=1S/C20H33NO4/c1-5-6-7-10-24-13-18-11-17(16(4)22)8-9-20(18)25-14-19(23)12-21-15(2)3/h8-9,11,15,19,21,23H,5-7,10,12-14H2,1-4H3
InChIKey
FUNDUUOBYCYREG-UHFFFAOYSA-N
Compound name
1-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-(pentoxymethyl)phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

351.24097 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.24825 190.1
[M+Na]+ 374.23019 192.4
[M-H]- 350.23369 190.9
[M+NH4]+ 369.27479 202.1
[M+K]+ 390.20413 190.3
[M+H-H2O]+ 334.23823 182.1
[M+HCOO]- 396.23917 208.4
[M+CH3COO]- 410.25482 218.9
[M+Na-2H]- 372.21564 187.1
[M]+ 351.24042 195.2
[M]- 351.24152 195.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.