CID 130135

As-35

Structural Information

Molecular Formula
C21H20N6O4
SMILES
CCCC1=C(C=CC(=C1O)C(=O)C)OCC2=CC=CN3C2=NC=C(C3=O)C4=NNN=N4
InChI
InChI=1S/C21H20N6O4/c1-3-5-15-17(8-7-14(12(2)28)18(15)29)31-11-13-6-4-9-27-20(13)22-10-16(21(27)30)19-23-25-26-24-19/h4,6-10,29H,3,5,11H2,1-2H3,(H,23,24,25,26)
InChIKey
RVRGDCZGEKSIRW-UHFFFAOYSA-N
Compound name
9-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-3-(2H-tetrazol-5-yl)pyrido[1,2-a]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

9
References

278
Patents

420.1546 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.16188 202.1
[M+Na]+ 443.14382 212.7
[M-H]- 419.14732 204.3
[M+NH4]+ 438.18842 205.3
[M+K]+ 459.11776 204.6
[M+H-H2O]+ 403.15186 190.0
[M+HCOO]- 465.15280 215.6
[M+CH3COO]- 479.16845 209.6
[M+Na-2H]- 441.12927 203.5
[M]+ 420.15405 206.7
[M]- 420.15515 206.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe