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]+ 317.149576 173.7
[M+Na]+ 339.131518 181.5
[M-H]- 315.135024 175.1
[M+NH4]+ 334.176123 188.3
[M+K]+ 355.105458 176.0
[M+H-H2O]+ 299.139560 166.5
[M+HCOO]- 361.140501 187.7
[M+CH3COO]- 375.156151 198.9
[M+Na-2H]- 337.116966 174.7
[M]+ 316.14175142 171.7
[M]- 316.14284858 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.