CID 3087378

3-(3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl)-1h-pyrazolo(3,4-b)pyridine-1-ethanol

Structural Information

Molecular Formula
C22H29N3O2
SMILES
CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C2=NN(C3=C2C=CC=N3)CCO
InChI
InChI=1S/C22H29N3O2/c1-21(2,3)16-12-14(13-17(19(16)27)22(4,5)6)18-15-8-7-9-23-20(15)25(24-18)10-11-26/h7-9,12-13,26-27H,10-11H2,1-6H3
InChIKey
JPNWIKVFCIMFOX-UHFFFAOYSA-N
Compound name
2,6-ditert-butyl-4-[1-(2-hydroxyethyl)pyrazolo[3,4-b]pyridin-3-yl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

367.22598 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.23326 197.0
[M+Na]+ 390.21520 206.5
[M-H]- 366.21870 199.4
[M+NH4]+ 385.25980 207.9
[M+K]+ 406.18914 200.4
[M+H-H2O]+ 350.22324 188.8
[M+HCOO]- 412.22418 210.5
[M+CH3COO]- 426.23983 215.9
[M+Na-2H]- 388.20065 199.4
[M]+ 367.22543 201.2
[M]- 367.22653 201.2
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