CID 11429714

Chembl1183506

Structural Information

Molecular Formula
C23H24N2O5
SMILES
COC1=CC(=CC(=C1OC)OC)CN2C=CC3=CC(=C(C4=NC=CC2=C34)OC)OC
InChI
InChI=1S/C23H24N2O5/c1-26-17-10-14(11-18(27-2)22(17)29-4)13-25-9-7-15-12-19(28-3)23(30-5)21-20(15)16(25)6-8-24-21/h6-12H,13H2,1-5H3
InChIKey
WZIMIVXNVMXXSF-UHFFFAOYSA-N
Compound name
11,12-dimethoxy-6-[(3,4,5-trimethoxyphenyl)methyl]-2,6-diazatricyclo[7.3.1.05,13]trideca-1,3,5(13),7,9,11-hexaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

408.16852 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.17580 201.7
[M+Na]+ 431.15774 210.8
[M-H]- 407.16124 207.1
[M+NH4]+ 426.20234 212.0
[M+K]+ 447.13168 207.3
[M+H-H2O]+ 391.16578 189.9
[M+HCOO]- 453.16672 218.4
[M+CH3COO]- 467.18237 229.8
[M+Na-2H]- 429.14319 205.3
[M]+ 408.16797 211.9
[M]- 408.16907 211.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe