CID 3075481

8-diethylaminoethyl pinocembrin

Structural Information

Molecular Formula
C21H25NO4
SMILES
CCN(CC)CCC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=CC=CC=C3
InChI
InChI=1S/C21H25NO4/c1-3-22(4-2)11-10-15-16(23)12-17(24)20-18(25)13-19(26-21(15)20)14-8-6-5-7-9-14/h5-9,12,19,23-24H,3-4,10-11,13H2,1-2H3/t19-/m0/s1
InChIKey
IUGHRWRPBJSPNC-IBGZPJMESA-N
Compound name
(2S)-8-[2-(diethylamino)ethyl]-5,7-dihydroxy-2-phenyl-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

355.17834 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.185616 186.2
[M+Na]+ 378.167558 192.0
[M-H]- 354.171064 192.8
[M+NH4]+ 373.212163 197.9
[M+K]+ 394.141498 189.1
[M+H-H2O]+ 338.175600 177.6
[M+HCOO]- 400.176541 203.4
[M+CH3COO]- 414.192191 218.7
[M+Na-2H]- 376.153006 187.8
[M]+ 355.17779142 188.0
[M]- 355.17888858 188.0
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.