CID 456209

Chembl52393

Structural Information

Molecular Formula
C24H30N8
SMILES
C1=CC2=C(C=C1C(=N)N)NC(=N2)CCCCCCCCC3=NC4=C(N3)C=C(C=C4)C(=N)N
InChI
InChI=1S/C24H30N8/c25-23(26)15-9-11-17-19(13-15)31-21(29-17)7-5-3-1-2-4-6-8-22-30-18-12-10-16(24(27)28)14-20(18)32-22/h9-14H,1-8H2,(H3,25,26)(H3,27,28)(H,29,31)(H,30,32)
InChIKey
JRFGXXLXDHLUEU-UHFFFAOYSA-N
Compound name
2-[8-(6-carbamimidoyl-1H-benzimidazol-2-yl)octyl]-3H-benzimidazole-5-carboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

162
Patents

430.25934 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.26662 199.4
[M+Na]+ 453.24856 204.9
[M-H]- 429.25206 201.1
[M+NH4]+ 448.29316 206.7
[M+K]+ 469.22250 196.0
[M+H-H2O]+ 413.25660 189.4
[M+HCOO]- 475.25754 217.7
[M+CH3COO]- 489.27319 205.8
[M+Na-2H]- 451.23401 201.0
[M]+ 430.25879 197.6
[M]- 430.25989 197.6
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.