CID 134385199

2212021-59-3

Structural Information

Molecular Formula
C20H27FN4O2
SMILES
C[C@H]1C2=C(N(N=C2CCN1C(=O)OC(C)(C)C)C3=CC(=C(C(=C3)C)F)C)N
InChI
InChI=1S/C20H27FN4O2/c1-11-9-14(10-12(2)17(11)21)25-18(22)16-13(3)24(8-7-15(16)23-25)19(26)27-20(4,5)6/h9-10,13H,7-8,22H2,1-6H3/t13-/m0/s1
InChIKey
JPVNBRWFGNCDLO-ZDUSSCGKSA-N
Compound name
tert-butyl (4S)-3-amino-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

374.2118 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.21908 196.0
[M+Na]+ 397.20102 205.1
[M-H]- 373.20452 198.9
[M+NH4]+ 392.24562 207.6
[M+K]+ 413.17496 200.1
[M+H-H2O]+ 357.20906 186.7
[M+HCOO]- 419.21000 209.1
[M+CH3COO]- 433.22565 224.5
[M+Na-2H]- 395.18647 193.0
[M]+ 374.21125 196.2
[M]- 374.21235 196.2
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