CID 3075482

6-piperidinomethyl pinocembrin

Structural Information

Molecular Formula
C21H23NO4
SMILES
C1CCN(CC1)CC2=C(C3=C(C=C2O)O[C@@H](CC3=O)C4=CC=CC=C4)O
InChI
InChI=1S/C21H23NO4/c23-16-11-19-20(21(25)15(16)13-22-9-5-2-6-10-22)17(24)12-18(26-19)14-7-3-1-4-8-14/h1,3-4,7-8,11,18,23,25H,2,5-6,9-10,12-13H2/t18-/m0/s1
InChIKey
CPBYRJHTUVUMDJ-SFHVURJKSA-N
Compound name
(2S)-5,7-dihydroxy-2-phenyl-6-(piperidin-1-ylmethyl)-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.16272 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.169996 184.7
[M+Na]+ 376.151938 189.4
[M-H]- 352.155444 190.9
[M+NH4]+ 371.196543 193.9
[M+K]+ 392.125878 184.9
[M+H-H2O]+ 336.159980 174.6
[M+HCOO]- 398.160921 196.0
[M+CH3COO]- 412.176571 192.7
[M+Na-2H]- 374.137386 185.7
[M]+ 353.16217142 179.5
[M]- 353.16326858 179.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.