CID 58406326

Bta-c585

Structural Information

Molecular Formula
C20H19N5O3
SMILES
CC1=NC=C(C=C1)C23CN4C=CC=C4C(=O)N2CCN3C(=O)C5=CON=C5C
InChI
InChI=1S/C20H19N5O3/c1-13-5-6-15(10-21-13)20-12-23-7-3-4-17(23)19(27)25(20)9-8-24(20)18(26)16-11-28-22-14(16)2/h3-7,10-11H,8-9,12H2,1-2H3
InChIKey
KUDXTBCRESIJFH-UHFFFAOYSA-N
Compound name
4-(3-methyl-1,2-oxazole-4-carbonyl)-3-(6-methylpyridin-3-yl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

18
Patents

377.1488 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.15608 185.3
[M+Na]+ 400.13802 198.6
[M+NH4]+ 395.18262 192.5
[M+K]+ 416.11196 197.3
[M-H]- 376.14152 188.9
[M+Na-2H]- 398.12347 190.8
[M]+ 377.14825 188.2
[M]- 377.14935 188.2
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