CID 6449549

126273-96-9

Structural Information

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

503.22205 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.22933 223.7
[M+Na]+ 526.21127 229.2
[M-H]- 502.21477 226.0
[M+NH4]+ 521.25587 226.6
[M+K]+ 542.18521 221.9
[M+H-H2O]+ 486.21931 212.2
[M+HCOO]- 548.22025 233.3
[M+CH3COO]- 562.23590 240.3
[M+Na-2H]- 524.19672 217.4
[M]+ 503.22150 225.3
[M]- 503.22260 225.3
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

No patent data available for this compound.