CID 49770984

Chembl3896233

Structural Information

Molecular Formula
C21H20FNO5
SMILES
CN1CC[C@@H]([C@@H](C1)O)C2=C(C=C(C3=C2OC(=CC3=O)C4=CC=C(C=C4)F)O)O
InChI
InChI=1S/C21H20FNO5/c1-23-7-6-13(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-2-4-12(22)5-3-11/h2-5,8-9,13,17,24-25,27H,6-7,10H2,1H3/t13-,17+/m0/s1
InChIKey
GBTFAVMORZGOBX-SUMWQHHRSA-N
Compound name
2-(4-fluorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

385.13254 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.13982 191.9
[M+Na]+ 408.12176 200.7
[M-H]- 384.12526 197.4
[M+NH4]+ 403.16636 200.0
[M+K]+ 424.09570 195.7
[M+H-H2O]+ 368.12980 181.3
[M+HCOO]- 430.13074 203.4
[M+CH3COO]- 444.14639 200.5
[M+Na-2H]- 406.10721 191.7
[M]+ 385.13199 189.6
[M]- 385.13309 189.6
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.