PubChemLite - Chembl171506 (C29H28N4O3)

Structural Information

Molecular Formula

SMILES

CC1=C(OC2=C1C(=CC=C2)OCCCNCC3=CN=CC=C3)C(=O)C4=NC5=CC=CC=C5N4CC=C

InChI

InChI=1S/C29H28N4O3/c1-3-16-33-23-11-5-4-10-22(23)32-29(33)27(34)28-20(2)26-24(12-6-13-25(26)36-28)35-17-8-15-31-19-21-9-7-14-30-18-21/h3-7,9-14,18,31H,1,8,15-17,19H2,2H3

InChIKey

IHYFRBDAUXNJOF-UHFFFAOYSA-N

Compound name

[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]-(1-prop-2-enylbenzimidazol-2-yl)methanone

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	219.5
[M+Na]+	503.20538	228.0
[M-H]-	479.20888	228.8
[M+NH4]+	498.24998	226.6
[M+K]+	519.17932	221.2
[M+H-H2O]+	463.21342	208.0
[M+HCOO]-	525.21436	239.3
[M+CH3COO]-	539.23001	227.8
[M+Na-2H]-	501.19083	219.6
[M]+	480.21561	228.0
[M]-	480.21671	228.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.22344

219.5

[M+Na]+

503.20538

228.0

[M-H]-

479.20888

228.8

[M+NH4]+

498.24998

226.6

[M+K]+

519.17932

221.2

[M+H-H2O]+

463.21342

208.0

[M+HCOO]-

525.21436

239.3

[M+CH3COO]-

539.23001

227.8

[M+Na-2H]-

501.19083

219.6

[M]+

480.21561

228.0

[M]-

480.21671

228.0

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

Chembl171506

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe