CID 459983

Chembl103649

Structural Information

Molecular Formula
C25H26N6O2
SMILES
C1=CC(=CC=C1C2=NC3=C(N2)C=C(C=C3)C(=N)N)OCCCCOC4=CC=C(C=C4)C(=N)N
InChI
InChI=1S/C25H26N6O2/c26-23(27)16-3-8-19(9-4-16)32-13-1-2-14-33-20-10-5-17(6-11-20)25-30-21-12-7-18(24(28)29)15-22(21)31-25/h3-12,15H,1-2,13-14H2,(H3,26,27)(H3,28,29)(H,30,31)
InChIKey
PIEICFYJERYGJK-UHFFFAOYSA-N
Compound name
2-[4-[4-(4-carbamimidoylphenoxy)butoxy]phenyl]-3H-benzimidazole-5-carboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

442.21173 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.21901 201.9
[M+Na]+ 465.20095 206.1
[M-H]- 441.20445 208.3
[M+NH4]+ 460.24555 208.2
[M+K]+ 481.17489 199.1
[M+H-H2O]+ 425.20899 190.8
[M+HCOO]- 487.20993 223.2
[M+CH3COO]- 501.22558 208.9
[M+Na-2H]- 463.18640 204.2
[M]+ 442.21118 199.9
[M]- 442.21228 199.9
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.