PubChemLite - Schembl5032914 (C29H28N4O3)

Structural Information

Molecular Formula

SMILES

C1CN=C(N1)C2=CC=C(C=C2)OCCCOC3=CC=C(C=C3)C4=CC5=C(O4)C=CC(=C5)C6=NCCN6

InChI

InChI=1S/C29H28N4O3/c1(17-35-25-9-4-21(5-10-25)28-30-12-13-31-28)16-34-24-7-2-20(3-8-24)27-19-23-18-22(6-11-26(23)36-27)29-32-14-15-33-29/h2-11,18-19H,1,12-17H2,(H,30,31)(H,32,33)

InChIKey

AJRRSVVDXXGFSU-UHFFFAOYSA-N

Compound name

2-[4-[3-[4-[5-(4,5-dihydro-1H-imidazol-2-yl)-1-benzofuran-2-yl]phenoxy]propoxy]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]+	481.22344	207.2
[M+Na]+	503.20538	212.6
[M-H]-	479.20888	217.8
[M+NH4]+	498.24998	211.8
[M+K]+	519.17932	205.9
[M+H-H2O]+	463.21342	195.9
[M+HCOO]-	525.21436	222.0
[M+CH3COO]-	539.23001	214.3
[M+Na-2H]-	501.19083	203.2
[M]+	480.21561	208.0
[M]-	480.21671	208.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.22344

207.2

[M+Na]+

503.20538

212.6

[M-H]-

479.20888

217.8

[M+NH4]+

498.24998

211.8

[M+K]+

519.17932

205.9

[M+H-H2O]+

463.21342

195.9

[M+HCOO]-

525.21436

222.0

[M+CH3COO]-

539.23001

214.3

[M+Na-2H]-

501.19083

203.2

[M]+

480.21561

208.0

[M]-

480.21671

208.0

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

Schembl5032914

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe