CID 3049332

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

Structural Information

Molecular Formula
C26H30N2O6
SMILES
CCOC1=C(C=CC(=C1)[C@@H]2[C@H]([C@@](CC3=C2C(=O)NN3)(C)O)C(=O)OCC)OCC4=CC=CC=C4
InChI
InChI=1S/C26H30N2O6/c1-4-32-20-13-17(11-12-19(20)34-15-16-9-7-6-8-10-16)21-22-18(27-28-24(22)29)14-26(3,31)23(21)25(30)33-5-2/h6-13,21,23,31H,4-5,14-15H2,1-3H3,(H2,27,28,29)/t21-,23-,26-/m0/s1
InChIKey
GBBZVGCMVBBCTO-KJOQGJGQSA-N
Compound name
ethyl (4S,5R,6S)-4-(3-ethoxy-4-phenylmethoxyphenyl)-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

466.2104 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.21768 212.4
[M+Na]+ 489.19962 218.1
[M-H]- 465.20312 216.6
[M+NH4]+ 484.24422 220.3
[M+K]+ 505.17356 212.6
[M+H-H2O]+ 449.20766 202.6
[M+HCOO]- 511.20860 224.5
[M+CH3COO]- 525.22425 228.9
[M+Na-2H]- 487.18507 210.1
[M]+ 466.20985 214.3
[M]- 466.21095 214.3
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.