CID 86805

Salmefamol

Structural Information

Molecular Formula
C19H25NO4
SMILES
CC(CC1=CC=C(C=C1)OC)NCC(C2=CC(=C(C=C2)O)CO)O
InChI
InChI=1S/C19H25NO4/c1-13(9-14-3-6-17(24-2)7-4-14)20-11-19(23)15-5-8-18(22)16(10-15)12-21/h3-8,10,13,19-23H,9,11-12H2,1-2H3
InChIKey
VPMWDFRZSIMDKW-UHFFFAOYSA-N
Compound name
4-[1-hydroxy-2-[1-(4-methoxyphenyl)propan-2-ylamino]ethyl]-2-(hydroxymethyl)phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

2902
Patents

331.17834 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.18562 181.2
[M+Na]+ 354.16756 191.6
[M+NH4]+ 349.21216 186.8
[M+K]+ 370.14150 186.3
[M-H]- 330.17106 183.5
[M+Na-2H]- 352.15301 186.1
[M]+ 331.17779 183.0
[M]- 331.17889 183.0
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