CID 3049331

64670-44-6

Structural Information

Molecular Formula
C19H24N2O6
SMILES
CCOC(=O)[C@@H]1[C@H](C2=C(C[C@]1(C)O)NNC2=O)C3=CC(=C(C=C3)OC)OC
InChI
InChI=1S/C19H24N2O6/c1-5-27-18(23)16-14(10-6-7-12(25-3)13(8-10)26-4)15-11(9-19(16,2)24)20-21-17(15)22/h6-8,14,16,24H,5,9H2,1-4H3,(H2,20,21,22)/t14-,16-,19-/m0/s1
InChIKey
JWMBRHXWZASKPP-QOKNQOGYSA-N
Compound name
ethyl (4S,5R,6S)-4-(3,4-dimethoxyphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

376.16342 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.17070 186.7
[M+Na]+ 399.15264 194.7
[M-H]- 375.15614 188.5
[M+NH4]+ 394.19724 199.2
[M+K]+ 415.12658 190.6
[M+H-H2O]+ 359.16068 179.6
[M+HCOO]- 421.16162 200.2
[M+CH3COO]- 435.17727 212.1
[M+Na-2H]- 397.13809 186.0
[M]+ 376.16287 189.2
[M]- 376.16397 189.2
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.