CID 456168

Chembl102148

Structural Information

Molecular Formula
C24H24N6O2
SMILES
C1=CC(=CC=C1C2=NC3=C(N2)C=C(C=C3)C(=N)N)OCCCOC4=CC=C(C=C4)C(=N)N
InChI
InChI=1S/C24H24N6O2/c25-22(26)15-2-7-18(8-3-15)31-12-1-13-32-19-9-4-16(5-10-19)24-29-20-11-6-17(23(27)28)14-21(20)30-24/h2-11,14H,1,12-13H2,(H3,25,26)(H3,27,28)(H,29,30)
InChIKey
WQLMTEDWPLOZEM-UHFFFAOYSA-N
Compound name
2-[4-[3-(4-carbamimidoylphenoxy)propoxy]phenyl]-3H-benzimidazole-5-carboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

428.19608 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.20336 197.9
[M+Na]+ 451.18530 202.6
[M-H]- 427.18880 204.4
[M+NH4]+ 446.22990 204.8
[M+K]+ 467.15924 195.6
[M+H-H2O]+ 411.19334 187.0
[M+HCOO]- 473.19428 219.5
[M+CH3COO]- 487.20993 205.3
[M+Na-2H]- 449.17075 200.6
[M]+ 428.19553 195.5
[M]- 428.19663 195.5
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.