CID 197249

114319-11-8

Structural Information

Molecular Formula
C24H31N3O3
SMILES
CC(=O)OCCN1C2=C(C=CC=N2)C(=N1)C3=CC(=C(C(=C3)C(C)(C)C)O)C(C)(C)C
InChI
InChI=1S/C24H31N3O3/c1-15(28)30-12-11-27-22-17(9-8-10-25-22)20(26-27)16-13-18(23(2,3)4)21(29)19(14-16)24(5,6)7/h8-10,13-14,29H,11-12H2,1-7H3
InChIKey
AFFGBZMJMCXQEH-UHFFFAOYSA-N
Compound name
2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

5
Patents

409.23654 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.24382 206.6
[M+Na]+ 432.22576 215.4
[M-H]- 408.22926 210.2
[M+NH4]+ 427.27036 216.3
[M+K]+ 448.19970 210.5
[M+H-H2O]+ 392.23380 198.0
[M+HCOO]- 454.23474 220.3
[M+CH3COO]- 468.25039 225.6
[M+Na-2H]- 430.21121 207.7
[M]+ 409.23599 213.3
[M]- 409.23709 213.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe