CID 6449547

126272-99-9

Structural Information

Molecular Formula
C24H28FN3O4
SMILES
CC1=NN(C2=C1C(=C(C(=N2)C(C)C)/C=C/C(CC(CC(=O)O)O)O)C3=CC=C(C=C3)F)C
InChI
InChI=1S/C24H28FN3O4/c1-13(2)23-19(10-9-17(29)11-18(30)12-20(31)32)22(15-5-7-16(25)8-6-15)21-14(3)27-28(4)24(21)26-23/h5-10,13,17-18,29-30H,11-12H2,1-4H3,(H,31,32)/b10-9+
InChIKey
RIYDZQBJNKITGC-MDZDMXLPSA-N
Compound name
(E)-7-[4-(4-fluorophenyl)-1,3-dimethyl-6-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl]-3,5-dihydroxyhept-6-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

441.2064 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.21368 209.4
[M+Na]+ 464.19562 219.4
[M+NH4]+ 459.24022 211.5
[M+K]+ 480.16956 217.3
[M-H]- 440.19912 207.2
[M+Na-2H]- 462.18107 210.0
[M]+ 441.20585 209.7
[M]- 441.20695 209.7
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