CID 3049342

2(h)-benzoyl-3-benzoyloxy-5-carbethoxy-6-hydroxy-6-methyl-4-phenyl-4,5,6,7-tetrahydroindazole

Structural Information

Molecular Formula
C31H28N2O6
SMILES
CCOC(=O)[C@@H]1[C@H](C2=C(N(N=C2C[C@]1(C)O)C(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C31H28N2O6/c1-3-38-30(36)26-24(20-13-7-4-8-14-20)25-23(19-31(26,2)37)32-33(27(34)21-15-9-5-10-16-21)28(25)39-29(35)22-17-11-6-12-18-22/h4-18,24,26,37H,3,19H2,1-2H3/t24-,26-,31-/m0/s1
InChIKey
XTSOUWMASYRAAV-NLVXVLGSSA-N
Compound name
ethyl (4S,5R,6S)-2-benzoyl-3-benzoyloxy-6-hydroxy-6-methyl-4-phenyl-5,7-dihydro-4H-indazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

524.19476 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.20204 225.7
[M+Na]+ 547.18398 239.0
[M+NH4]+ 542.22858 231.4
[M+K]+ 563.15792 232.5
[M-H]- 523.18748 230.8
[M+Na-2H]- 545.16943 233.9
[M]+ 524.19421 229.0
[M]- 524.19531 229.0
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.