Fuprazole (C28H30N4O2)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C/C=C/C2=CC=CC=C2)CC3=NC4=CC=CC=C4N3CCC(=O)C5=CC=CO5

InChI

InChI=1S/C28H30N4O2/c33-26(27-13-7-21-34-27)14-16-32-25-12-5-4-11-24(25)29-28(32)22-31-19-17-30(18-20-31)15-6-10-23-8-2-1-3-9-23/h1-13,21H,14-20,22H2/b10-6+

InChIKey

HMTJIKVWJRSKMY-UXBLZVDNSA-N

Compound name

1-(furan-2-yl)-3-[2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]benzimidazol-1-yl]propan-1-one

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]+	455.244156	212.1
[M+Na]+	477.226098	216.6
[M-H]-	453.229604	220.2
[M+NH4]+	472.270703	217.1
[M+K]+	493.200038	209.6
[M+H-H2O]+	437.234140	199.0
[M+HCOO]-	499.235081	225.8
[M+CH3COO]-	513.250731	218.6
[M+Na-2H]-	475.211546	208.4
[M]+	454.23633142	212.1
[M]-	454.23742858	212.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.244156

212.1

[M+Na]+

477.226098

216.6

[M-H]-

453.229604

220.2

[M+NH4]+

472.270703

217.1

[M+K]+

493.200038

209.6

[M+H-H2O]+

437.234140

199.0

[M+HCOO]-

499.235081

225.8

[M+CH3COO]-

513.250731

218.6

[M+Na-2H]-

475.211546

208.4

[M]+

454.23633142

212.1

[M]-

454.23742858

212.1

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

Fuprazole

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe