PubChemLite - Chembl204975 (C28H29N5O3)

Structural Information

Molecular Formula

SMILES

CN(C)CCN1C2=CC=CC=C2N=C1CN3C4=CC=CC=C4N(C3=O)CC5=CC=CC=C5C(=O)OC

InChI

InChI=1S/C28H29N5O3/c1-30(2)16-17-31-23-13-7-6-12-22(23)29-26(31)19-33-25-15-9-8-14-24(25)32(28(33)35)18-20-10-4-5-11-21(20)27(34)36-3/h4-15H,16-19H2,1-3H3

InChIKey

MEZQYCPNJOAOGS-UHFFFAOYSA-N

Compound name

methyl 2-[[3-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoate

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]+	484.23433	220.1
[M+Na]+	506.21627	229.5
[M-H]-	482.21977	229.6
[M+NH4]+	501.26087	227.9
[M+K]+	522.19021	223.1
[M+H-H2O]+	466.22431	207.9
[M+HCOO]-	528.22525	240.1
[M+CH3COO]-	542.24090	228.7
[M+Na-2H]-	504.20172	219.2
[M]+	483.22650	229.6
[M]-	483.22760	229.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.23433

220.1

[M+Na]+

506.21627

229.5

[M-H]-

482.21977

229.6

[M+NH4]+

501.26087

227.9

[M+K]+

522.19021

223.1

[M+H-H2O]+

466.22431

207.9

[M+HCOO]-

528.22525

240.1

[M+CH3COO]-

542.24090

228.7

[M+Na-2H]-

504.20172

219.2

[M]+

483.22650

229.6

[M]-

483.22760

229.6

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

Chembl204975

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe