CID 516502

2,2'-methylenebis[n-(tetrahydro-2-furfuryl)-1h-benzimidazole-5-carboxamidine]

Structural Information

Molecular Formula
C27H32N8O2
SMILES
C1CC(OC1)CN=C(C2=CC3=C(C=C2)N=C(N3)CC4=NC5=C(N4)C=C(C=C5)C(=NCC6CCCO6)N)N
InChI
InChI=1S/C27H32N8O2/c28-26(30-14-18-3-1-9-36-18)16-5-7-20-22(11-16)34-24(32-20)13-25-33-21-8-6-17(12-23(21)35-25)27(29)31-15-19-4-2-10-37-19/h5-8,11-12,18-19H,1-4,9-10,13-15H2,(H2,28,30)(H2,29,31)(H,32,34)(H,33,35)
InChIKey
GPXLNXLXWROTRH-UHFFFAOYSA-N
Compound name
N'-(oxolan-2-ylmethyl)-2-[[6-[N'-(oxolan-2-ylmethyl)carbamimidoyl]-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

500.26483 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.27211 204.3
[M+Na]+ 523.25405 207.0
[M-H]- 499.25755 216.3
[M+NH4]+ 518.29865 210.0
[M+K]+ 539.22799 203.8
[M+H-H2O]+ 483.26209 195.6
[M+HCOO]- 545.26303 221.6
[M+CH3COO]- 559.27868 211.2
[M+Na-2H]- 521.23950 200.3
[M]+ 500.26428 202.9
[M]- 500.26538 202.9
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.