CID 3049341

2h-indazole-5-carboxylic acid, 4,5,6,7-tetrahydro-, 3-(3-ethoxy-3-oxopropoxy)-6-hydroxy-6-methyl-4-phenyl-, ethyl ester, (4-alpha,5-beta,6-alpha)-

Structural Information

Molecular Formula
C22H28N2O6
SMILES
CCOC(=O)CCOC1=NNC2=C1[C@@H]([C@H]([C@@](C2)(C)O)C(=O)OCC)C3=CC=CC=C3
InChI
InChI=1S/C22H28N2O6/c1-4-28-16(25)11-12-30-20-18-15(23-24-20)13-22(3,27)19(21(26)29-5-2)17(18)14-9-7-6-8-10-14/h6-10,17,19,27H,4-5,11-13H2,1-3H3,(H,23,24)/t17-,19-,22-/m0/s1
InChIKey
BAEDLKICINEWML-JLMWRMLUSA-N
Compound name
ethyl (4S,5R,6S)-3-(3-ethoxy-3-oxopropoxy)-6-hydroxy-6-methyl-4-phenyl-1,4,5,7-tetrahydroindazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.19473 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.20201 199.3
[M+Na]+ 439.18395 204.3
[M-H]- 415.18745 201.1
[M+NH4]+ 434.22855 210.1
[M+K]+ 455.15789 200.9
[M+H-H2O]+ 399.19199 190.9
[M+HCOO]- 461.19293 212.3
[M+CH3COO]- 475.20858 220.4
[M+Na-2H]- 437.16940 197.7
[M]+ 416.19418 202.9
[M]- 416.19528 202.9
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.