CID 3086948

112668-65-2

Structural Information

Molecular Formula
C23H24N2O6
SMILES
CCCC1=C(C=CC(=C1O)C(=O)C)OCC2=CC=CN3C2=NC=C(C3=O)CCC(=O)O
InChI
InChI=1S/C23H24N2O6/c1-3-5-18-19(9-8-17(14(2)26)21(18)29)31-13-16-6-4-11-25-22(16)24-12-15(23(25)30)7-10-20(27)28/h4,6,8-9,11-12,29H,3,5,7,10,13H2,1-2H3,(H,27,28)
InChIKey
NMGAUISTCJYFBC-UHFFFAOYSA-N
Compound name
3-[9-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

424.16342 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.17070 200.8
[M+Na]+ 447.15264 208.2
[M-H]- 423.15614 203.4
[M+NH4]+ 442.19724 207.5
[M+K]+ 463.12658 203.5
[M+H-H2O]+ 407.16068 190.6
[M+HCOO]- 469.16162 215.4
[M+CH3COO]- 483.17727 227.0
[M+Na-2H]- 445.13809 200.3
[M]+ 424.16287 206.4
[M]- 424.16397 206.4
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