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 186.2
[M+Na]+ 390.13119 194.9
[M-H]- 366.13469 193.4
[M+NH4]+ 385.17579 196.9
[M+K]+ 406.10513 190.1
[M+H-H2O]+ 350.13923 178.1
[M+HCOO]- 412.14017 201.3
[M+CH3COO]- 426.15582 196.1
[M+Na-2H]- 388.11664 185.7
[M]+ 367.14142 186.8
[M]- 367.14252 186.8
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