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 174.1
[M+Na]+ 339.13152 184.8
[M+NH4]+ 334.17612 180.8
[M+K]+ 355.10546 179.9
[M-H]- 315.13502 174.2
[M+Na-2H]- 337.11697 178.2
[M]+ 316.14175 175.4
[M]- 316.14285 175.4
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.