CID 1291806

Chembl180164

Structural Information

Molecular Formula
C24H21N3O6
SMILES
C1=COC(=C1)CNC(=O)C2=CC(=CC(=C2)C(=O)NCC3=CC=CO3)C(=O)NCC4=CC=CO4
InChI
InChI=1S/C24H21N3O6/c28-22(25-13-19-4-1-7-31-19)16-10-17(23(29)26-14-20-5-2-8-32-20)12-18(11-16)24(30)27-15-21-6-3-9-33-21/h1-12H,13-15H2,(H,25,28)(H,26,29)(H,27,30)
InChIKey
CTXJMGMFLSIKRS-UHFFFAOYSA-N
Compound name
1-N,3-N,5-N-tris(furan-2-ylmethyl)benzene-1,3,5-tricarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

447.14304 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.15032 206.1
[M+Na]+ 470.13226 209.4
[M-H]- 446.13576 222.0
[M+NH4]+ 465.17686 214.1
[M+K]+ 486.10620 210.2
[M+H-H2O]+ 430.14030 198.9
[M+HCOO]- 492.14124 231.9
[M+CH3COO]- 506.15689 233.2
[M+Na-2H]- 468.11771 205.9
[M]+ 447.14249 212.2
[M]- 447.14359 212.2
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

No patent data available for this compound.