CID 15954607

2-[4-[4-(3-carbamimidoylphenoxy)butoxy]phenyl]benzofuran-6-carboxamidine

Structural Information

Molecular Formula
C26H26N4O3
SMILES
C1=CC(=CC(=C1)OCCCCOC2=CC=C(C=C2)C3=CC4=C(O3)C=C(C=C4)C(=N)N)C(=N)N
InChI
InChI=1S/C26H26N4O3/c27-25(28)19-4-3-5-22(14-19)32-13-2-1-12-31-21-10-8-17(9-11-21)23-15-18-6-7-20(26(29)30)16-24(18)33-23/h3-11,14-16H,1-2,12-13H2,(H3,27,28)(H3,29,30)
InChIKey
PUURKJMGBVMIQB-UHFFFAOYSA-N
Compound name
2-[4-[4-(3-carbamimidoylphenoxy)butoxy]phenyl]-1-benzofuran-6-carboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

442.2005 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.20778 207.1
[M+Na]+ 465.18972 211.4
[M-H]- 441.19322 217.6
[M+NH4]+ 460.23432 215.3
[M+K]+ 481.16366 206.8
[M+H-H2O]+ 425.19776 196.7
[M+HCOO]- 487.19870 231.1
[M+CH3COO]- 501.21435 242.2
[M+Na-2H]- 463.17517 208.6
[M]+ 442.19995 207.9
[M]- 442.20105 207.9
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.