CID 3066870

3h-indazol-3-one, 2,3a,4,5-tetrahydro-6-(2-hydroxy-4,6-dimethoxyphenyl)-4-(4-methoxyphenyl)-

Structural Information

Molecular Formula
C22H22N2O5
SMILES
COC1=CC=C(C=C1)C2CC(=CC3=NNC(=O)C23)C4=C(C=C(C=C4OC)OC)O
InChI
InChI=1S/C22H22N2O5/c1-27-14-6-4-12(5-7-14)16-8-13(9-17-21(16)22(26)24-23-17)20-18(25)10-15(28-2)11-19(20)29-3/h4-7,9-11,16,21,25H,8H2,1-3H3,(H,24,26)
InChIKey
UFFYMRLZJBPIGH-UHFFFAOYSA-N
Compound name
6-(2-hydroxy-4,6-dimethoxyphenyl)-4-(4-methoxyphenyl)-2,3a,4,5-tetrahydroindazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

394.15286 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.160136 194.1
[M+Na]+ 417.142078 202.3
[M-H]- 393.145584 200.3
[M+NH4]+ 412.186683 204.1
[M+K]+ 433.116018 196.9
[M+H-H2O]+ 377.150120 184.3
[M+HCOO]- 439.151061 209.8
[M+CH3COO]- 453.166711 219.2
[M+Na-2H]- 415.127526 192.9
[M]+ 394.15231142 196.4
[M]- 394.15340858 196.4
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.