CID 459984

Chembl101672

Structural Information

Molecular Formula
C26H28N6O2
SMILES
C1=CC(=CC=C1C2=NC3=C(N2)C=C(C=C3)C(=N)N)OCCCCCOC4=CC=C(C=C4)C(=N)N
InChI
InChI=1S/C26H28N6O2/c27-24(28)17-4-9-20(10-5-17)33-14-2-1-3-15-34-21-11-6-18(7-12-21)26-31-22-13-8-19(25(29)30)16-23(22)32-26/h4-13,16H,1-3,14-15H2,(H3,27,28)(H3,29,30)(H,31,32)
InChIKey
HRVAWGMMOAKYTG-UHFFFAOYSA-N
Compound name
2-[4-[5-(4-carbamimidoylphenoxy)pentoxy]phenyl]-3H-benzimidazole-5-carboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
Patents

456.2274 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.23468 206.0
[M+Na]+ 479.21662 209.7
[M-H]- 455.22012 212.1
[M+NH4]+ 474.26122 211.7
[M+K]+ 495.19056 202.5
[M+H-H2O]+ 439.22466 194.7
[M+HCOO]- 501.22560 226.9
[M+CH3COO]- 515.24125 212.5
[M+Na-2H]- 477.20207 207.8
[M]+ 456.22685 204.2
[M]- 456.22795 204.2
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.