CID 3066872

Brn 5195716

Structural Information

Molecular Formula
C29H28N2O6
SMILES
COC1=C(C=C(C=C1)C2CC(=CC3=NNC(=O)C23)C4=C(C=C(C=C4OC)OC)O)OCC5=CC=CC=C5
InChI
InChI=1S/C29H28N2O6/c1-34-20-14-23(32)27(26(15-20)36-3)19-11-21(28-22(12-19)30-31-29(28)33)18-9-10-24(35-2)25(13-18)37-16-17-7-5-4-6-8-17/h4-10,12-15,21,28,32H,11,16H2,1-3H3,(H,31,33)
InChIKey
SVHYFPAWBYDYHW-UHFFFAOYSA-N
Compound name
6-(2-hydroxy-4,6-dimethoxyphenyl)-4-(4-methoxy-3-phenylmethoxyphenyl)-2,3a,4,5-tetrahydroindazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

500.19473 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.20201 225.6
[M+Na]+ 523.18395 240.7
[M+NH4]+ 518.22855 230.7
[M+K]+ 539.15789 234.7
[M-H]- 499.18745 231.7
[M+Na-2H]- 521.16940 232.2
[M]+ 500.19418 229.5
[M]- 500.19528 229.5
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.