CID 459974

2,2'-butane-1,4-diylbis(1-methyl-1h-benzimidazole-5-carboximidamide)

Structural Information

Molecular Formula
C22H26N8
SMILES
CN1C2=C(C=C(C=C2)C(=N)N)N=C1CCCCC3=NC4=C(N3C)C=CC(=C4)C(=N)N
InChI
InChI=1S/C22H26N8/c1-29-17-9-7-13(21(23)24)11-15(17)27-19(29)5-3-4-6-20-28-16-12-14(22(25)26)8-10-18(16)30(20)2/h7-12H,3-6H2,1-2H3,(H3,23,24)(H3,25,26)
InChIKey
NDRDDLBUULQYGU-UHFFFAOYSA-N
Compound name
2-[4-(5-carbamimidoyl-1-methylbenzimidazol-2-yl)butyl]-1-methylbenzimidazole-5-carboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

402.22806 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.23534 198.2
[M+Na]+ 425.21728 207.3
[M-H]- 401.22078 203.4
[M+NH4]+ 420.26188 208.5
[M+K]+ 441.19122 199.8
[M+H-H2O]+ 385.22532 188.4
[M+HCOO]- 447.22626 219.8
[M+CH3COO]- 461.24191 207.0
[M+Na-2H]- 423.20273 199.2
[M]+ 402.22751 199.9
[M]- 402.22861 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

literature stripe

Patent stripe

patents stripe