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]+ 393.180876 194.7
[M+Na]+ 415.162818 202.2
[M-H]- 391.166324 200.6
[M+NH4]+ 410.207423 206.5
[M+K]+ 431.136758 196.0
[M+H-H2O]+ 375.170860 185.1
[M+HCOO]- 437.171801 209.3
[M+CH3COO]- 451.187451 203.4
[M+Na-2H]- 413.148266 194.4
[M]+ 392.17305142 194.2
[M]- 392.17414858 194.2
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.