PubChemLite - Schembl5027964 (C30H30N4O3)

Structural Information

Molecular Formula

SMILES

C1CN=C(N1)C2=CC=C(C=C2)OCCCCOC3=CC=C(C=C3)C4=CC5=C(O4)C=CC(=C5)C6=NCCN6

InChI

InChI=1S/C30H30N4O3/c1(2-18-36-26-10-5-22(6-11-26)29-31-13-14-32-29)17-35-25-8-3-21(4-9-25)28-20-24-19-23(7-12-27(24)37-28)30-33-15-16-34-30/h3-12,19-20H,1-2,13-18H2,(H,31,32)(H,33,34)

InChIKey

XPUOZIXCSULJAS-UHFFFAOYSA-N

Compound name

2-[4-[4-[4-[5-(4,5-dihydro-1H-imidazol-2-yl)-1-benzofuran-2-yl]phenoxy]butoxy]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]+	495.23906	211.1
[M+Na]+	517.22100	216.0
[M-H]-	493.22450	221.6
[M+NH4]+	512.26560	215.2
[M+K]+	533.19494	209.2
[M+H-H2O]+	477.22904	199.7
[M+HCOO]-	539.22998	225.6
[M+CH3COO]-	553.24563	217.8
[M+Na-2H]-	515.20645	206.7
[M]+	494.23123	212.2
[M]-	494.23233	212.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.23906

211.1

[M+Na]+

517.22100

216.0

[M-H]-

493.22450

221.6

[M+NH4]+

512.26560

215.2

[M+K]+

533.19494

209.2

[M+H-H2O]+

477.22904

199.7

[M+HCOO]-

539.22998

225.6

[M+CH3COO]-

553.24563

217.8

[M+Na-2H]-

515.20645

206.7

[M]+

494.23123

212.2

[M]-

494.23233

212.2

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

Schembl5027964

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe