CID 49770983

2-(4-chlorophenyl)-5,7-dihydroxy-8-[(3s,4r)-3-hydroxy-1-methyl-4-piperidyl]chromen-4-one

Structural Information

Molecular Formula
C21H20ClNO5
SMILES
CN1CC[C@@H]([C@@H](C1)O)C2=C(C=C(C3=C2OC(=CC3=O)C4=CC=C(C=C4)Cl)O)O
InChI
InChI=1S/C21H20ClNO5/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
JQYRRNMUGZKMDD-SUMWQHHRSA-N
Compound name
2-(4-chlorophenyl)-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

1
References

0
Patents

401.103 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.11028 193.7
[M+Na]+ 424.09222 203.2
[M-H]- 400.09572 200.5
[M+NH4]+ 419.13682 202.3
[M+K]+ 440.06616 197.6
[M+H-H2O]+ 384.10026 184.9
[M+HCOO]- 446.10120 201.9
[M+CH3COO]- 460.11685 202.6
[M+Na-2H]- 422.07767 193.9
[M]+ 401.10245 195.0
[M]- 401.10355 195.0
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

No patent data available for this compound.