CID 3049338

64670-51-5

Structural Information

Molecular Formula
C22H22N2O4
SMILES
C[C@@]1(CC2=C([C@@H]([C@H]1C(=O)OC)C3=CC=CC=C3)C(=O)N(N2)C4=CC=CC=C4)O
InChI
InChI=1S/C22H22N2O4/c1-22(27)13-16-18(20(25)24(23-16)15-11-7-4-8-12-15)17(19(22)21(26)28-2)14-9-5-3-6-10-14/h3-12,17,19,23,27H,13H2,1-2H3/t17-,19-,22-/m0/s1
InChIKey
LJGRELIWCWQPJB-JLMWRMLUSA-N
Compound name
methyl (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

378.15796 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.165236 190.4
[M+Na]+ 401.147178 198.4
[M-H]- 377.150684 196.4
[M+NH4]+ 396.191783 202.7
[M+K]+ 417.121118 192.3
[M+H-H2O]+ 361.155220 181.0
[M+HCOO]- 423.156161 205.3
[M+CH3COO]- 437.171811 199.5
[M+Na-2H]- 399.132626 190.6
[M]+ 378.15741142 189.6
[M]- 378.15850858 189.6
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.