CID 56639723

Aldose reductase-in-1

Structural Information

Molecular Formula
C17H10F3N5O3S
SMILES
C1=CC2=C(C=C1C(F)(F)F)N=C(S2)CN3C(=O)C4=NC=CN=C4C(=N3)CC(=O)O
InChI
InChI=1S/C17H10F3N5O3S/c18-17(19,20)8-1-2-11-9(5-8)23-12(29-11)7-25-16(28)15-14(21-3-4-22-15)10(24-25)6-13(26)27/h1-5H,6-7H2,(H,26,27)
InChIKey
YRGPAXAVTDMKDK-UHFFFAOYSA-N
Compound name
2-[5-oxo-6-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]pyrazino[2,3-d]pyridazin-8-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

122
Patents

421.04565 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.05293 188.9
[M+Na]+ 444.03487 200.0
[M+NH4]+ 439.07947 191.6
[M+K]+ 460.00881 195.6
[M-H]- 420.03837 185.2
[M+Na-2H]- 442.02032 192.2
[M]+ 421.04510 189.5
[M]- 421.04620 189.5
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