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-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

62
Patents

353.17395 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.181226 186.4
[M+Na]+ 376.163168 196.2
[M-H]- 352.166674 189.7
[M+NH4]+ 371.207773 197.9
[M+K]+ 392.137108 190.6
[M+H-H2O]+ 336.171210 176.8
[M+HCOO]- 398.172151 204.8
[M+CH3COO]- 412.187801 214.8
[M+Na-2H]- 374.148616 187.3
[M]+ 353.17340142 193.0
[M]- 353.17449858 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