CID 154699855

93885-22-4

Structural Information

Molecular Formula
C21H27NO4
SMILES
CCCNC[C@@H](COC1=CC=CC=C1C(=O)CCC2=CC=C(C=C2)O)O
InChI
InChI=1S/C21H27NO4/c1-2-13-22-14-18(24)15-26-21-6-4-3-5-19(21)20(25)12-9-16-7-10-17(23)11-8-16/h3-8,10-11,18,22-24H,2,9,12-15H2,1H3/t18-/m0/s1
InChIKey
OKWVLRWZWPULGI-SFHVURJKSA-N
Compound name
3-(4-hydroxyphenyl)-1-[2-[(2S)-2-hydroxy-3-(propylamino)propoxy]phenyl]propan-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

357.194 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.201276 187.6
[M+Na]+ 380.183218 190.4
[M-H]- 356.186724 190.5
[M+NH4]+ 375.227823 198.1
[M+K]+ 396.157158 186.2
[M+H-H2O]+ 340.191260 178.7
[M+HCOO]- 402.192201 206.5
[M+CH3COO]- 416.207851 214.5
[M+Na-2H]- 378.168666 187.6
[M]+ 357.19345142 189.1
[M]- 357.19454858 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

No patent data available for this compound.