CID 3065129

1-(4-(2-hydroxy-3-(isopropylamino)propoxy)-3-(pentyloxymethyl)phenyl)propanone maleate (2:1)

Structural Information

Molecular Formula
C21H35NO4
SMILES
CCCCCOCC1=C(C=CC(=C1)C(=O)CC)OCC(CNC(C)C)O
InChI
InChI=1S/C21H35NO4/c1-5-7-8-11-25-14-18-12-17(20(24)6-2)9-10-21(18)26-15-19(23)13-22-16(3)4/h9-10,12,16,19,22-23H,5-8,11,13-15H2,1-4H3
InChIKey
AMHXYRAWGNRCCF-UHFFFAOYSA-N
Compound name
1-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-(pentoxymethyl)phenyl]propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

365.25662 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.26390 194.6
[M+Na]+ 388.24584 196.5
[M-H]- 364.24934 195.2
[M+NH4]+ 383.29044 206.0
[M+K]+ 404.21978 194.1
[M+H-H2O]+ 348.25388 186.4
[M+HCOO]- 410.25482 212.6
[M+CH3COO]- 424.27047 221.9
[M+Na-2H]- 386.23129 191.1
[M]+ 365.25607 200.1
[M]- 365.25717 200.1
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.