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]+ 379.16524 190.4
[M+Na]+ 401.14718 198.4
[M-H]- 377.15068 196.4
[M+NH4]+ 396.19178 202.7
[M+K]+ 417.12112 192.3
[M+H-H2O]+ 361.15522 181.0
[M+HCOO]- 423.15616 205.3
[M+CH3COO]- 437.17181 199.5
[M+Na-2H]- 399.13263 190.6
[M]+ 378.15741 189.6
[M]- 378.15851 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.