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]+ 467.217676 212.4
[M+Na]+ 489.199618 218.1
[M-H]- 465.203124 216.6
[M+NH4]+ 484.244223 220.3
[M+K]+ 505.173558 212.6
[M+H-H2O]+ 449.207660 202.6
[M+HCOO]- 511.208601 224.5
[M+CH3COO]- 525.224251 228.9
[M+Na-2H]- 487.185066 210.1
[M]+ 466.20985142 214.3
[M]- 466.21094858 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.