PubChemLite - Chembl422896 (C29H30N4O3)

Structural Information

Molecular Formula

SMILES

CC1=C(OC2=C1C(=CC=C2)OCCCNCC3=CN=CC=C3)C(=O)C4=NC5=CC=CC=C5N4C(C)C

InChI

InChI=1S/C29H30N4O3/c1-19(2)33-23-11-5-4-10-22(23)32-29(33)27(34)28-20(3)26-24(12-6-13-25(26)36-28)35-16-8-15-31-18-21-9-7-14-30-17-21/h4-7,9-14,17,19,31H,8,15-16,18H2,1-3H3

InChIKey

NLFGVTSEQYLZGU-UHFFFAOYSA-N

Compound name

[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]-(1-propan-2-ylbenzimidazol-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]+	483.23906	220.3
[M+Na]+	505.22100	228.1
[M-H]-	481.22450	229.8
[M+NH4]+	500.26560	227.3
[M+K]+	521.19494	222.6
[M+H-H2O]+	465.22904	209.1
[M+HCOO]-	527.22998	238.9
[M+CH3COO]-	541.24563	228.5
[M+Na-2H]-	503.20645	219.5
[M]+	482.23123	229.0
[M]-	482.23233	229.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.23906

220.3

[M+Na]+

505.22100

228.1

[M-H]-

481.22450

229.8

[M+NH4]+

500.26560

227.3

[M+K]+

521.19494

222.6

[M+H-H2O]+

465.22904

209.1

[M+HCOO]-

527.22998

238.9

[M+CH3COO]-

541.24563

228.5

[M+Na-2H]-

503.20645

219.5

[M]+

482.23123

229.0

[M]-

482.23233

229.0

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

Chembl422896

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe