CID 3064172

Brn 5653121

Structural Information

Molecular Formula
C22H22N2O5
SMILES
COC1=CC(=C(C=C1)C2=CC3=NNC(=O)C3C(C2)C4=CC(=C(C=C4)OC)OC)O
InChI
InChI=1S/C22H22N2O5/c1-27-14-5-6-15(18(25)11-14)13-8-16(21-17(9-13)23-24-22(21)26)12-4-7-19(28-2)20(10-12)29-3/h4-7,9-11,16,21,25H,8H2,1-3H3,(H,24,26)
InChIKey
DUGIILTYDNNAIK-UHFFFAOYSA-N
Compound name
4-(3,4-dimethoxyphenyl)-6-(2-hydroxy-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]+ 395.16014 194.1
[M+Na]+ 417.14208 202.3
[M-H]- 393.14558 200.3
[M+NH4]+ 412.18668 204.1
[M+K]+ 433.11602 196.9
[M+H-H2O]+ 377.15012 184.3
[M+HCOO]- 439.15106 209.8
[M+CH3COO]- 453.16671 219.2
[M+Na-2H]- 415.12753 192.9
[M]+ 394.15231 196.4
[M]- 394.15341 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.