PubChemLite - Belumosudil (C26H24N6O2)

Structural Information

Molecular Formula

SMILES

CC(C)NC(=O)COC1=CC=CC(=C1)C2=NC3=CC=CC=C3C(=N2)NC4=CC5=C(C=C4)NN=C5

InChI

InChI=1S/C26H24N6O2/c1-16(2)28-24(33)15-34-20-7-5-6-17(13-20)25-30-23-9-4-3-8-21(23)26(31-25)29-19-10-11-22-18(12-19)14-27-32-22/h3-14,16H,15H2,1-2H3,(H,27,32)(H,28,33)(H,29,30,31)

InChIKey

GKHIVNAUVKXIIY-UHFFFAOYSA-N

Compound name

2-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide

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]+	453.20336	205.9
[M+Na]+	475.18530	212.2
[M-H]-	451.18880	211.5
[M+NH4]+	470.22990	210.9
[M+K]+	491.15924	204.3
[M+H-H2O]+	435.19334	193.3
[M+HCOO]-	497.19428	222.4
[M+CH3COO]-	511.20993	212.7
[M+Na-2H]-	473.17075	210.9
[M]+	452.19553	207.2
[M]-	452.19663	207.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.20336

205.9

[M+Na]+

475.18530

212.2

[M-H]-

451.18880

211.5

[M+NH4]+

470.22990

210.9

[M+K]+

491.15924

204.3

[M+H-H2O]+

435.19334

193.3

[M+HCOO]-

497.19428

222.4

[M+CH3COO]-

511.20993

212.7

[M+Na-2H]-

473.17075

210.9

[M]+

452.19553

207.2

[M]-

452.19663

207.2

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

Belumosudil

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe