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]+ 394.176126 194.6
[M+Na]+ 416.158068 202.5
[M-H]- 392.161574 199.3
[M+NH4]+ 411.202673 204.9
[M+K]+ 432.132008 196.3
[M+H-H2O]+ 376.166110 184.3
[M+HCOO]- 438.167051 208.2
[M+CH3COO]- 452.182701 202.9
[M+Na-2H]- 414.143516 194.8
[M]+ 393.16830142 194.3
[M]- 393.16939858 194.3
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.