CID 11294027

Schembl5031384

Structural Information

Molecular Formula
C27H28N4O3
SMILES
C1=CC(=CC(=C1)OCCCCCOC2=CC=C(C=C2)C(=N)N)C3=CC4=C(O3)C=C(C=C4)C(=N)N
InChI
InChI=1S/C27H28N4O3/c28-26(29)18-9-11-22(12-10-18)32-13-2-1-3-14-33-23-6-4-5-19(15-23)24-16-20-7-8-21(27(30)31)17-25(20)34-24/h4-12,15-17H,1-3,13-14H2,(H3,28,29)(H3,30,31)
InChIKey
NNERRFJYRNGZLY-UHFFFAOYSA-N
Compound name
2-[3-[5-(4-carbamimidoylphenoxy)pentoxy]phenyl]-1-benzofuran-6-carboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

456.21616 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.22344 211.4
[M+Na]+ 479.20538 215.2
[M-H]- 455.20888 221.7
[M+NH4]+ 474.24998 219.0
[M+K]+ 495.17932 210.5
[M+H-H2O]+ 439.21342 200.8
[M+HCOO]- 501.21436 235.0
[M+CH3COO]- 515.23001 245.1
[M+Na-2H]- 477.19083 212.4
[M]+ 456.21561 212.5
[M]- 456.21671 212.5
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

patents stripe