CID 6449551

126273-98-1

Structural Information

Molecular Formula
C29H30FN3O4
SMILES
CC(C)C1=NC2=C(C(=C1/C=C/C(CC(CC(=O)O)O)O)C3=CC=C(C=C3)F)C(=NN2C)C4=CC=CC=C4
InChI
InChI=1S/C29H30FN3O4/c1-17(2)27-23(14-13-21(34)15-22(35)16-24(36)37)25(18-9-11-20(30)12-10-18)26-28(19-7-5-4-6-8-19)32-33(3)29(26)31-27/h4-14,17,21-22,34-35H,15-16H2,1-3H3,(H,36,37)/b14-13+
InChIKey
APYPOBSKGOMQCB-BUHFOSPRSA-N
Compound name
(E)-7-[4-(4-fluorophenyl)-1-methyl-3-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

3
Patents

503.22205 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.22933 225.7
[M+Na]+ 526.21127 237.5
[M+NH4]+ 521.25587 228.2
[M+K]+ 542.18521 233.9
[M-H]- 502.21477 226.4
[M+Na-2H]- 524.19672 229.1
[M]+ 503.22150 227.3
[M]- 503.22260 227.3
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