CID 49771002

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

Structural Information

Molecular Formula
C23H23NO5
SMILES
CN1CC[C@@H]([C@@H](C1)O)C2=C(C=C(C3=C2OC(=CC3=O)C4=CC=CC(=C4)C=C)O)O
InChI
InChI=1S/C23H23NO5/c1-3-13-5-4-6-14(9-13)20-11-18(27)22-17(26)10-16(25)21(23(22)29-20)15-7-8-24(2)12-19(15)28/h3-6,9-11,15,19,25-26,28H,1,7-8,12H2,2H3/t15-,19+/m0/s1
InChIKey
APUXMCRBMYTHTR-HNAYVOBHSA-N
Compound name
2-(3-ethenylphenyl)-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

393.15762 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.16490 196.0
[M+Na]+ 416.14684 204.1
[M-H]- 392.15034 202.6
[M+NH4]+ 411.19144 203.7
[M+K]+ 432.12078 198.7
[M+H-H2O]+ 376.15488 186.1
[M+HCOO]- 438.15582 208.1
[M+CH3COO]- 452.17147 204.4
[M+Na-2H]- 414.13229 195.5
[M]+ 393.15707 194.6
[M]- 393.15817 194.6
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.