CID 3049336

64670-49-1

Structural Information

Molecular Formula
C23H24N2O4
SMILES
CCOC(=O)[C@@H]1[C@H](C2=C(C[C@]1(C)O)NN(C2=O)C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C23H24N2O4/c1-3-29-22(27)20-18(15-10-6-4-7-11-15)19-17(14-23(20,2)28)24-25(21(19)26)16-12-8-5-9-13-16/h4-13,18,20,24,28H,3,14H2,1-2H3/t18-,20-,23-/m0/s1
InChIKey
CUGLEQFAVHFVDR-LEDOBFOHSA-N
Compound name
ethyl (4S,5R,6S)-6-hydroxy-6-methyl-3-oxo-2,4-diphenyl-1,4,5,7-tetrahydroindazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.1736 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.18088 194.9
[M+Na]+ 415.16282 208.2
[M+NH4]+ 410.20742 202.2
[M+K]+ 431.13676 201.4
[M-H]- 391.16632 198.4
[M+Na-2H]- 413.14827 202.0
[M]+ 392.17305 197.8
[M]- 392.17415 197.8
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.