PubChemLite - Chembl281446 (C28H36N4O)

Structural Information

Molecular Formula

SMILES

CC(C)CCN=C(C1=CC=C(C=C1)C2=CC=C(O2)C3=CC=C(C=C3)C(=NCCC(C)C)N)N

InChI

InChI=1S/C28H36N4O/c1-19(2)15-17-31-27(29)23-9-5-21(6-10-23)25-13-14-26(33-25)22-7-11-24(12-8-22)28(30)32-18-16-20(3)4/h5-14,19-20H,15-18H2,1-4H3,(H2,29,31)(H2,30,32)

InChIKey

XANXQFFZHTUOKY-UHFFFAOYSA-N

Compound name

N'-(3-methylbutyl)-4-[5-[4-[N'-(3-methylbutyl)carbamimidoyl]phenyl]furan-2-yl]benzenecarboximidamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Adduct

m/z

Predicted CCS (Å²)

[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 (Å²) per adduct calculated using CCSbase.

Chembl281446

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe