PubChemLite - Schembl5034774 (C32H34N4O3)

Structural Information

Molecular Formula

SMILES

C1CN=C(N1)C2=CC=C(C=C2)OCCCCCCOC3=CC=C(C=C3)C4=CC5=C(O4)C=CC(=C5)C6=NCCN6

InChI

InChI=1S/C32H34N4O3/c1(2-4-20-38-28-12-7-24(8-13-28)31-33-15-16-34-31)3-19-37-27-10-5-23(6-11-27)30-22-26-21-25(9-14-29(26)39-30)32-35-17-18-36-32/h5-14,21-22H,1-4,15-20H2,(H,33,34)(H,35,36)

InChIKey

KNCVPPRBLWOWTM-UHFFFAOYSA-N

Compound name

2-[4-[6-[4-[5-(4,5-dihydro-1H-imidazol-2-yl)-1-benzofuran-2-yl]phenoxy]hexoxy]phenyl]-4,5-dihydro-1H-imidazole

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]+	523.27034	219.0
[M+Na]+	545.25228	222.9
[M-H]-	521.25578	229.1
[M+NH4]+	540.29688	221.9
[M+K]+	561.22622	215.8
[M+H-H2O]+	505.26032	207.1
[M+HCOO]-	567.26126	232.8
[M+CH3COO]-	581.27691	224.8
[M+Na-2H]-	543.23773	213.6
[M]+	522.26251	220.6
[M]-	522.26361	220.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.27034

219.0

[M+Na]+

545.25228

222.9

[M-H]-

521.25578

229.1

[M+NH4]+

540.29688

221.9

[M+K]+

561.22622

215.8

[M+H-H2O]+

505.26032

207.1

[M+HCOO]-

567.26126

232.8

[M+CH3COO]-

581.27691

224.8

[M+Na-2H]-

543.23773

213.6

[M]+

522.26251

220.6

[M]-

522.26361

220.6

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

Schembl5034774

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe