CID 456211

100562-53-6

Structural Information

Molecular Formula
C20H22N8
SMILES
C1=CC2=C(C=C1C(=N)N)NC(=N2)CCCCC3=NC4=C(N3)C=C(C=C4)C(=N)N
InChI
InChI=1S/C20H22N8/c21-19(22)11-5-7-13-15(9-11)27-17(25-13)3-1-2-4-18-26-14-8-6-12(20(23)24)10-16(14)28-18/h5-10H,1-4H2,(H3,21,22)(H3,23,24)(H,25,27)(H,26,28)
InChIKey
SNNSTIDDSQUDDO-UHFFFAOYSA-N
Compound name
2-[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)butyl]-3H-benzimidazole-5-carboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

2
Patents

374.19675 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.20403 183.5
[M+Na]+ 397.18597 191.0
[M-H]- 373.18947 185.9
[M+NH4]+ 392.23057 193.2
[M+K]+ 413.15991 182.7
[M+H-H2O]+ 357.19401 174.3
[M+HCOO]- 419.19495 203.2
[M+CH3COO]- 433.21060 191.6
[M+Na-2H]- 395.17142 187.0
[M]+ 374.19620 180.6
[M]- 374.19730 180.6
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.