CID 10406644

Chembl2312181

Structural Information

Molecular Formula
C21H21NO5
SMILES
CN1CCC(C1CO)C2=C(C=C(C3=C2OC(=CC3=O)C4=CC=CC=C4)O)O
InChI
InChI=1S/C21H21NO5/c1-22-8-7-13(14(22)11-23)19-15(24)9-16(25)20-17(26)10-18(27-21(19)20)12-5-3-2-4-6-12/h2-6,9-10,13-14,23-25H,7-8,11H2,1H3
InChIKey
HRTOUPQLDWWXIX-UHFFFAOYSA-N
Compound name
5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-phenylchromen-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

14
Patents

367.14197 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.14925 187.3
[M+Na]+ 390.13119 201.5
[M+NH4]+ 385.17579 193.7
[M+K]+ 406.10513 197.4
[M-H]- 366.13469 192.7
[M+Na-2H]- 388.11664 192.1
[M]+ 367.14142 190.8
[M]- 367.14252 190.8
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

patents stripe