CID 3049337

64670-50-4

Structural Information

Molecular Formula
C22H23N3O4
SMILES
CCOC(=O)[C@@H]1[C@H](C2=C(C[C@]1(C)O)NN(C2=O)C3=CC=CC=N3)C4=CC=CC=C4
InChI
InChI=1S/C22H23N3O4/c1-3-29-21(27)19-17(14-9-5-4-6-10-14)18-15(13-22(19,2)28)24-25(20(18)26)16-11-7-8-12-23-16/h4-12,17,19,24,28H,3,13H2,1-2H3/t17-,19-,22-/m0/s1
InChIKey
LPDVIPWOZYNJPL-JLMWRMLUSA-N
Compound name
ethyl (4S,5R,6S)-6-hydroxy-6-methyl-3-oxo-4-phenyl-2-pyridin-2-yl-1,4,5,7-tetrahydroindazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

393.16885 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.17613 194.6
[M+Na]+ 416.15807 207.9
[M+NH4]+ 411.20267 201.2
[M+K]+ 432.13201 201.6
[M-H]- 392.16157 197.3
[M+Na-2H]- 414.14352 201.5
[M]+ 393.16830 197.2
[M]- 393.16940 197.2
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

No patent data available for this compound.