CID 15954957

Chembl399201

Structural Information

Molecular Formula
C27H32N4O2
SMILES
CC(C)N=C(C1=CC2=C(C=C1)OC(=C2)CCCC3=CC4=C(O3)C=CC(=C4)C(=NC(C)C)N)N
InChI
InChI=1S/C27H32N4O2/c1-16(2)30-26(28)18-8-10-24-20(12-18)14-22(32-24)6-5-7-23-15-21-13-19(9-11-25(21)33-23)27(29)31-17(3)4/h8-17H,5-7H2,1-4H3,(H2,28,30)(H2,29,31)
InChIKey
JQILCCOMGYMIQT-UHFFFAOYSA-N
Compound name
N'-propan-2-yl-2-[3-[5-(N'-propan-2-ylcarbamimidoyl)-1-benzofuran-2-yl]propyl]-1-benzofuran-5-carboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

444.25253 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.25981 219.7
[M+Na]+ 467.24175 225.0
[M-H]- 443.24525 231.7
[M+NH4]+ 462.28635 231.4
[M+K]+ 483.21569 222.8
[M+H-H2O]+ 427.24979 211.2
[M+HCOO]- 489.25073 243.6
[M+CH3COO]- 503.26638 248.9
[M+Na-2H]- 465.22720 217.7
[M]+ 444.25198 225.7
[M]- 444.25308 225.7
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.