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]+ 345.18088 181.8
[M+Na]+ 367.16282 190.1
[M-H]- 343.16632 185.9
[M+NH4]+ 362.20742 197.0
[M+K]+ 383.13676 186.5
[M+H-H2O]+ 327.17086 173.8
[M+HCOO]- 389.17180 197.9
[M+CH3COO]- 403.18745 211.2
[M+Na-2H]- 365.14827 182.0
[M]+ 344.17305 185.1
[M]- 344.17415 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.