CID 6449559

126274-06-4

Structural Information

Molecular Formula
C31H32FN3O4
SMILES
CC(C)C1=NC2=C(C(=NN2C3=CC=CC=C3)C4CC4)C(=C1/C=C/C(CC(CC(=O)O)O)O)C5=CC=C(C=C5)F
InChI
InChI=1S/C31H32FN3O4/c1-18(2)29-25(15-14-23(36)16-24(37)17-26(38)39)27(19-10-12-21(32)13-11-19)28-30(20-8-9-20)34-35(31(28)33-29)22-6-4-3-5-7-22/h3-7,10-15,18,20,23-24,36-37H,8-9,16-17H2,1-2H3,(H,38,39)/b15-14+
InChIKey
KIISGPGZEAZIKH-CCEZHUSRSA-N
Compound name
(E)-7-[3-cyclopropyl-4-(4-fluorophenyl)-1-phenyl-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

0
Patents

529.2377 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.24498 232.2
[M+Na]+ 552.22692 245.2
[M+NH4]+ 547.27152 235.7
[M+K]+ 568.20086 242.1
[M-H]- 528.23042 241.0
[M+Na-2H]- 550.21237 238.4
[M]+ 529.23715 237.4
[M]- 529.23825 237.4
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

No patent data available for this compound.