CID 3070430

2-hydroxy-3-(n-piperidino)propyl 3-methylflavone-8-carboxylate hydrochloride

Structural Information

Molecular Formula
C25H27NO5
SMILES
CC1=C(OC2=C(C1=O)C=CC=C2C(=O)OCC(CN3CCCCC3)O)C4=CC=CC=C4
InChI
InChI=1S/C25H27NO5/c1-17-22(28)20-11-8-12-21(24(20)31-23(17)18-9-4-2-5-10-18)25(29)30-16-19(27)15-26-13-6-3-7-14-26/h2,4-5,8-12,19,27H,3,6-7,13-16H2,1H3
InChIKey
JATMDXFNBJJFFF-UHFFFAOYSA-N
Compound name
(2-hydroxy-3-piperidin-1-ylpropyl) 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

421.18893 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.19621 201.8
[M+Na]+ 444.17815 205.5
[M-H]- 420.18165 209.1
[M+NH4]+ 439.22275 208.3
[M+K]+ 460.15209 202.1
[M+H-H2O]+ 404.18619 190.5
[M+HCOO]- 466.18713 214.3
[M+CH3COO]- 480.20278 225.2
[M+Na-2H]- 442.16360 201.7
[M]+ 421.18838 201.3
[M]- 421.18948 201.3
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