PubChemLite - Alobresib (C26H23N5O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=NO1)C)C2=CC(=C3C(=C2)NC(=N3)C4CC4)C(C5=CC=CC=N5)(C6=CC=CC=N6)O

InChI

InChI=1S/C26H23N5O2/c1-15-23(16(2)33-31-15)18-13-19(24-20(14-18)29-25(30-24)17-9-10-17)26(32,21-7-3-5-11-27-21)22-8-4-6-12-28-22/h3-8,11-14,17,32H,9-10H2,1-2H3,(H,29,30)

InChIKey

CMSUJGUHYXQSOK-UHFFFAOYSA-N

Compound name

[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-dipyridin-2-ylmethanol

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]+	438.19246	208.8
[M+Na]+	460.17440	219.8
[M-H]-	436.17790	218.6
[M+NH4]+	455.21900	208.7
[M+K]+	476.14834	211.0
[M+H-H2O]+	420.18244	198.8
[M+HCOO]-	482.18338	222.8
[M+CH3COO]-	496.19903	216.3
[M+Na-2H]-	458.15985	208.7
[M]+	437.18463	212.4
[M]-	437.18573	212.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.19246

208.8

[M+Na]+

460.17440

219.8

[M-H]-

436.17790

218.6

[M+NH4]+

455.21900

208.7

[M+K]+

476.14834

211.0

[M+H-H2O]+

420.18244

198.8

[M+HCOO]-

482.18338

222.8

[M+CH3COO]-

496.19903

216.3

[M+Na-2H]-

458.15985

208.7

[M]+

437.18463

212.4

[M]-

437.18573

212.4

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

Alobresib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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