CID 459919

Schembl549168

Structural Information

Molecular Formula
C26H28N8O
SMILES
CC(C)N=C(C1=CC2=C(C=C1)N=C(N2)C3=CC=C(O3)C4=NC5=C(N4)C=C(C=C5)C(=NC(C)C)N)N
InChI
InChI=1S/C26H28N8O/c1-13(2)29-23(27)15-5-7-17-19(11-15)33-25(31-17)21-9-10-22(35-21)26-32-18-8-6-16(12-20(18)34-26)24(28)30-14(3)4/h5-14H,1-4H3,(H2,27,29)(H2,28,30)(H,31,33)(H,32,34)
InChIKey
QBTZTHREQLHETG-UHFFFAOYSA-N
Compound name
N'-propan-2-yl-2-[5-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]furan-2-yl]-3H-benzimidazole-5-carboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

98
Patents

468.23862 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.24590 211.2
[M+Na]+ 491.22784 217.5
[M-H]- 467.23134 220.9
[M+NH4]+ 486.27244 218.5
[M+K]+ 507.20178 212.8
[M+H-H2O]+ 451.23588 201.9
[M+HCOO]- 513.23682 230.9
[M+CH3COO]- 527.25247 219.0
[M+Na-2H]- 489.21329 208.9
[M]+ 468.23807 213.3
[M]- 468.23917 213.3
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.