CID 3049330

5-carbethoxy-3,6-dihydroxy-6-methyl-4-phenyl-4,5,6,7-tetrahydro-2h-indazole

Structural Information

Molecular Formula
C17H20N2O4
SMILES
CCOC(=O)[C@@H]1[C@H](C2=C(C[C@]1(C)O)NNC2=O)C3=CC=CC=C3
InChI
InChI=1S/C17H20N2O4/c1-3-23-16(21)14-12(10-7-5-4-6-8-10)13-11(9-17(14,2)22)18-19-15(13)20/h4-8,12,14,22H,3,9H2,1-2H3,(H2,18,19,20)/t12-,14-,17-/m0/s1
InChIKey
BQTVUFVSWJPWQV-JDFRZJQESA-N
Compound name
ethyl (4S,5R,6S)-6-hydroxy-6-methyl-3-oxo-4-phenyl-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.1423 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.14958 173.7
[M+Na]+ 339.13152 181.5
[M-H]- 315.13502 175.1
[M+NH4]+ 334.17612 188.3
[M+K]+ 355.10546 176.0
[M+H-H2O]+ 299.13956 166.5
[M+HCOO]- 361.14050 187.7
[M+CH3COO]- 375.15615 198.9
[M+Na-2H]- 337.11697 174.7
[M]+ 316.14175 171.7
[M]- 316.14285 171.7
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.