PubChemLite - Amredobresib (C26H29N9)

Structural Information

Molecular Formula

SMILES

CC1=NN=C2N1C=C(N=C2NC)C3=NC4=C(N3CC5=CC=CC=C5)C=C(C=C4)N6CCN(CC6)C

InChI

InChI=1S/C26H29N9/c1-18-30-31-26-24(27-2)28-22(17-34(18)26)25-29-21-10-9-20(33-13-11-32(3)12-14-33)15-23(21)35(25)16-19-7-5-4-6-8-19/h4-10,15,17H,11-14,16H2,1-3H3,(H,27,28)

InChIKey

JLUUVUUYIXBDCG-UHFFFAOYSA-N

Compound name

6-[1-benzyl-6-(4-methylpiperazin-1-yl)benzimidazol-2-yl]-N,3-dimethyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine

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]+	468.26186	214.4
[M+Na]+	490.24380	231.8
[M+NH4]+	485.28840	219.8
[M+K]+	506.21774	226.9
[M-H]-	466.24730	220.2
[M+Na-2H]-	488.22925	223.0
[M]+	467.25403	218.6
[M]-	467.25513	218.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.26186

214.4

[M+Na]+

490.24380

231.8

[M+NH4]+

485.28840

219.8

[M+K]+

506.21774

226.9

[M-H]-

466.24730

220.2

[M+Na-2H]-

488.22925

223.0

[M]+

467.25403

218.6

[M]-

467.25513

218.6

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

Amredobresib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe