CID 516499

Schembl9112462

Structural Information

Molecular Formula
C23H24N8
SMILES
C=CCN=C(C1=CC2=C(C=C1)N=C(N2)CC3=NC4=C(N3)C=C(C=C4)C(=NCC=C)N)N
InChI
InChI=1S/C23H24N8/c1-3-9-26-22(24)14-5-7-16-18(11-14)30-20(28-16)13-21-29-17-8-6-15(12-19(17)31-21)23(25)27-10-4-2/h3-8,11-12H,1-2,9-10,13H2,(H2,24,26)(H2,25,27)(H,28,30)(H,29,31)
InChIKey
BDIICJMGBORXJW-UHFFFAOYSA-N
Compound name
N'-prop-2-enyl-2-[[6-(N'-prop-2-enylcarbamimidoyl)-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

412.2124 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.21968 198.0
[M+Na]+ 435.20162 205.6
[M-H]- 411.20512 202.4
[M+NH4]+ 430.24622 207.3
[M+K]+ 451.17556 196.8
[M+H-H2O]+ 395.20966 187.5
[M+HCOO]- 457.21060 219.8
[M+CH3COO]- 471.22625 206.0
[M+Na-2H]- 433.18707 200.3
[M]+ 412.21185 197.7
[M]- 412.21295 197.7
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.