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

3724
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 179.9
[M+Na]+ 354.16756 183.8
[M-H]- 330.17106 182.2
[M+NH4]+ 349.21216 191.2
[M+K]+ 370.14150 179.9
[M+H-H2O]+ 314.17560 171.9
[M+HCOO]- 376.17654 197.7
[M+CH3COO]- 390.19219 208.4
[M+Na-2H]- 352.15301 179.7
[M]+ 331.17779 180.0
[M]- 331.17889 180.0
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