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

17
Patents

410.1478 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.15508 196.4
[M+Na]+ 433.13702 204.2
[M-H]- 409.14052 199.1
[M+NH4]+ 428.18162 203.7
[M+K]+ 449.11096 199.7
[M+H-H2O]+ 393.14506 186.3
[M+HCOO]- 455.14600 211.3
[M+CH3COO]- 469.16165 224.1
[M+Na-2H]- 431.12247 196.3
[M]+ 410.14725 201.7
[M]- 410.14835 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