CID 13498300

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

Structural Information

Molecular Formula
C23H39NO4
SMILES
CCCCCCCCOCC1=C(C=CC(=C1)C(=O)C)OCC(CNC(C)C)O
InChI
InChI=1S/C23H39NO4/c1-5-6-7-8-9-10-13-27-16-21-14-20(19(4)25)11-12-23(21)28-17-22(26)15-24-18(2)3/h11-12,14,18,22,24,26H,5-10,13,15-17H2,1-4H3
InChIKey
TWMHOMLDCLYIHC-UHFFFAOYSA-N
Compound name
1-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-(octoxymethyl)phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

393.2879 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.29518 202.1
[M+Na]+ 416.27712 209.1
[M+NH4]+ 411.32172 206.0
[M+K]+ 432.25106 203.3
[M-H]- 392.28062 201.7
[M+Na-2H]- 414.26257 202.7
[M]+ 393.28735 202.5
[M]- 393.28845 202.5
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.