CID 107927

5-hydroxypropafenone

Structural Information

Molecular Formula
C21H27NO4
SMILES
CCCNCC(COC1=C(C=C(C=C1)O)C(=O)CCC2=CC=CC=C2)O
InChI
InChI=1S/C21H27NO4/c1-2-12-22-14-18(24)15-26-21-11-9-17(23)13-19(21)20(25)10-8-16-6-4-3-5-7-16/h3-7,9,11,13,18,22-24H,2,8,10,12,14-15H2,1H3
InChIKey
LUTWDNUXHDYZRA-UHFFFAOYSA-N
Compound name
1-[5-hydroxy-2-[2-hydroxy-3-(propylamino)propoxy]phenyl]-3-phenylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

61
References

27
Patents

357.194 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.20128 187.6
[M+Na]+ 380.18322 190.4
[M-H]- 356.18672 190.5
[M+NH4]+ 375.22782 198.1
[M+K]+ 396.15716 186.2
[M+H-H2O]+ 340.19126 178.7
[M+HCOO]- 402.19220 206.5
[M+CH3COO]- 416.20785 214.5
[M+Na-2H]- 378.16867 187.6
[M]+ 357.19345 189.1
[M]- 357.19455 189.1
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

patents stripe