CID 3086947

112668-63-0

Structural Information

Molecular Formula
C22H22N2O6
SMILES
CCCC1=C(C=CC(=C1O)C(=O)C)OCC2=CC=CN3C2=NC=C(C3=O)CC(=O)O
InChI
InChI=1S/C22H22N2O6/c1-3-5-17-18(8-7-16(13(2)25)20(17)28)30-12-14-6-4-9-24-21(14)23-11-15(22(24)29)10-19(26)27/h4,6-9,11,28H,3,5,10,12H2,1-2H3,(H,26,27)
InChIKey
AHEKJZJJBQLTDU-UHFFFAOYSA-N
Compound name
2-[9-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

410.1478 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.155076 196.4
[M+Na]+ 433.137018 204.2
[M-H]- 409.140524 199.1
[M+NH4]+ 428.181623 203.7
[M+K]+ 449.110958 199.7
[M+H-H2O]+ 393.145060 186.3
[M+HCOO]- 455.146001 211.3
[M+CH3COO]- 469.161651 224.1
[M+Na-2H]- 431.122466 196.3
[M]+ 410.14725142 201.7
[M]- 410.14834858 201.7
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