CID 3049343

64670-59-3

Structural Information

Molecular Formula
C19H24N2O4
SMILES
CCOC(=O)[C@@H]1[C@H](C2=C(C[C@]1(C)O)N(N=C2OC)C)C3=CC=CC=C3
InChI
InChI=1S/C19H24N2O4/c1-5-25-18(22)16-14(12-9-7-6-8-10-12)15-13(11-19(16,2)23)21(3)20-17(15)24-4/h6-10,14,16,23H,5,11H2,1-4H3/t14-,16-,19-/m0/s1
InChIKey
HCWAMERNTFRFOB-QOKNQOGYSA-N
Compound name
ethyl (4S,5R,6S)-6-hydroxy-3-methoxy-1,6-dimethyl-4-phenyl-5,7-dihydro-4H-indazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.1736 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.180876 181.8
[M+Na]+ 367.162818 190.1
[M-H]- 343.166324 185.9
[M+NH4]+ 362.207423 197.0
[M+K]+ 383.136758 186.5
[M+H-H2O]+ 327.170860 173.8
[M+HCOO]- 389.171801 197.9
[M+CH3COO]- 403.187451 211.2
[M+Na-2H]- 365.148266 182.0
[M]+ 344.17305142 185.1
[M]- 344.17414858 185.1
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.