CID 10360713

Tk9msv53ad

Structural Information

Molecular Formula
C20H23N3O3
SMILES
CCC1=CC=C2N1N=C(C(=C2C3=CN=CC(=C3)C)CCC(=O)O)COC
InChI
InChI=1S/C20H23N3O3/c1-4-15-5-7-18-20(14-9-13(2)10-21-11-14)16(6-8-19(24)25)17(12-26-3)22-23(15)18/h5,7,9-11H,4,6,8,12H2,1-3H3,(H,24,25)
InChIKey
UECHVFIKTBUKTP-UHFFFAOYSA-N
Compound name
3-[7-ethyl-2-(methoxymethyl)-4-(5-methylpyridin-3-yl)pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

56
Patents

353.17395 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.18123 186.4
[M+Na]+ 376.16317 196.2
[M-H]- 352.16667 189.7
[M+NH4]+ 371.20777 197.9
[M+K]+ 392.13711 190.6
[M+H-H2O]+ 336.17121 176.8
[M+HCOO]- 398.17215 204.8
[M+CH3COO]- 412.18780 214.8
[M+Na-2H]- 374.14862 187.3
[M]+ 353.17340 193.0
[M]- 353.17450 193.0
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