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 226.8
[M+Na]+ 547.18398 230.9
[M-H]- 523.18748 236.1
[M+NH4]+ 542.22858 232.2
[M+K]+ 563.15792 226.5
[M+H-H2O]+ 507.19202 214.5
[M+HCOO]- 569.19296 239.4
[M+CH3COO]- 583.20861 242.2
[M+Na-2H]- 545.16943 223.3
[M]+ 524.19421 228.3
[M]- 524.19531 228.3
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.