CID 459956

N-(1-ethylpropyl)-4-[5-[4-[n-(1-ethylpropyl)carbamimidoyl]phenyl]-2-furyl]benzamidine

Structural Information

Molecular Formula
C28H36N4O
SMILES
CCC(CC)N=C(C1=CC=C(C=C1)C2=CC=C(O2)C3=CC=C(C=C3)C(=NC(CC)CC)N)N
InChI
InChI=1S/C28H36N4O/c1-5-23(6-2)31-27(29)21-13-9-19(10-14-21)25-17-18-26(33-25)20-11-15-22(16-12-20)28(30)32-24(7-3)8-4/h9-18,23-24H,5-8H2,1-4H3,(H2,29,31)(H2,30,32)
InChIKey
UXWHXHIUWKKMHX-UHFFFAOYSA-N
Compound name
N'-pentan-3-yl-4-[5-[4-(N'-pentan-3-ylcarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

79
Patents

444.2889 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.29618 220.6
[M+Na]+ 467.27812 221.7
[M-H]- 443.28162 231.6
[M+NH4]+ 462.32272 229.2
[M+K]+ 483.25206 218.2
[M+H-H2O]+ 427.28616 209.6
[M+HCOO]- 489.28710 243.5
[M+CH3COO]- 503.30275 249.5
[M+Na-2H]- 465.26357 215.5
[M]+ 444.28835 220.8
[M]- 444.28945 220.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe