CID 11257000

Chembl506885

Structural Information

Molecular Formula

C₂₂H₂₆N₄O

SMILES

CC(C)N=C(C1=CC=C(C=C1)C2=CC3=C(O2)C=C(C=C3)C(=NC(C)C)N)N

InChI

InChI=1S/C22H26N4O/c1-13(2)25-21(23)16-7-5-15(6-8-16)19-11-17-9-10-18(12-20(17)27-19)22(24)26-14(3)4/h5-14H,1-4H3,(H2,23,25)(H2,24,26)

InChIKey

AAIPJLQNAACFRF-UHFFFAOYSA-N

Compound name

N'-propan-2-yl-2-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]-1-benzofuran-6-carboximidamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 10
Patents: 362.21066 Da
Monoisotopic Mass: 3.5
XlogP (predicted)

Profile

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]+	363.217936	194.6
[M+Na]+	385.199878	199.5
[M-H]-	361.203384	204.8
[M+NH4]+	380.244483	208.2
[M+K]+	401.173818	197.0
[M+H-H2O]+	345.207920	185.5
[M+HCOO]-	407.208861	219.5
[M+CH3COO]-	421.224511	233.4
[M+Na-2H]-	383.185326	194.2
[M]+	362.21011142	195.6
[M]-	362.21120858	195.6

Literature stripe

literature stripe

Patent stripe

patents stripe