CID 3080190

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

Structural Information

Molecular Formula
C20H33NO4
SMILES
CCCCOCC1=C(C=CC(=C1)C(=O)CC)OCC(CNC(C)C)O
InChI
InChI=1S/C20H33NO4/c1-5-7-10-24-13-17-11-16(19(23)6-2)8-9-20(17)25-14-18(22)12-21-15(3)4/h8-9,11,15,18,21-22H,5-7,10,12-14H2,1-4H3
InChIKey
LNSRARSQFDKBJC-UHFFFAOYSA-N
Compound name
1-[3-(butoxymethyl)-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

351.24097 Da
Monoisotopic Mass

2.7
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.