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]+ 354.17000 184.7
[M+Na]+ 376.15194 189.4
[M-H]- 352.15544 190.9
[M+NH4]+ 371.19654 193.9
[M+K]+ 392.12588 184.9
[M+H-H2O]+ 336.15998 174.6
[M+HCOO]- 398.16092 196.0
[M+CH3COO]- 412.17657 192.7
[M+Na-2H]- 374.13739 185.7
[M]+ 353.16217 179.5
[M]- 353.16327 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.