CID 1613

Zopolrestat

Structural Information

Molecular Formula
C19H12F3N3O3S
SMILES
C1=CC=C2C(=C1)C(=NN(C2=O)CC3=NC4=C(S3)C=CC(=C4)C(F)(F)F)CC(=O)O
InChI
InChI=1S/C19H12F3N3O3S/c20-19(21,22)10-5-6-15-14(7-10)23-16(29-15)9-25-18(28)12-4-2-1-3-11(12)13(24-25)8-17(26)27/h1-7H,8-9H2,(H,26,27)
InChIKey
BCSVCWVQNOXFGL-UHFFFAOYSA-N
Compound name
2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phthalazin-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

108
References

5418
Patents

419.05515 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.062426 194.4
[M+Na]+ 442.044368 206.9
[M-H]- 418.047874 195.4
[M+NH4]+ 437.088973 204.6
[M+K]+ 458.018308 199.1
[M+H-H2O]+ 402.052410 183.8
[M+HCOO]- 464.053351 203.5
[M+CH3COO]- 478.069001 203.3
[M+Na-2H]- 440.029816 196.0
[M]+ 419.05460142 197.8
[M]- 419.05569858 197.8
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