PubChemLite - Chembl173370 (C27H26N4O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H26N4O3/c1-18-24-22(33-15-7-14-29-17-19-8-6-13-28-16-19)11-5-12-23(24)34-26(18)25(32)27-30-20-9-3-4-10-21(20)31(27)2/h3-6,8-13,16,29H,7,14-15,17H2,1-2H3

InChIKey

AGYRRMIVRBZOOM-UHFFFAOYSA-N

Compound name

(1-methylbenzimidazol-2-yl)-[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-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]+	455.20778	211.2
[M+Na]+	477.18972	220.4
[M-H]-	453.19322	221.0
[M+NH4]+	472.23432	219.5
[M+K]+	493.16366	214.6
[M+H-H2O]+	437.19776	200.1
[M+HCOO]-	499.19870	231.6
[M+CH3COO]-	513.21435	220.5
[M+Na-2H]-	475.17517	212.5
[M]+	454.19995	219.9
[M]-	454.20105	219.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.20778

211.2

[M+Na]+

477.18972

220.4

[M-H]-

453.19322

221.0

[M+NH4]+

472.23432

219.5

[M+K]+

493.16366

214.6

[M+H-H2O]+

437.19776

200.1

[M+HCOO]-

499.19870

231.6

[M+CH3COO]-

513.21435

220.5

[M+Na-2H]-

475.17517

212.5

[M]+

454.19995

219.9

[M]-

454.20105

219.9

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

Chembl173370

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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