PubChemLite - Chir-124 (C23H22ClN5O)

Structural Information

Molecular Formula

SMILES

C1CN2CCC1[C@@H](C2)NC3=C(C(=O)NC4=C3C=C(C=C4)Cl)C5=NC6=CC=CC=C6N5

InChI

InChI=1S/C23H22ClN5O/c24-14-5-6-16-15(11-14)21(25-19-12-29-9-7-13(19)8-10-29)20(23(30)28-16)22-26-17-3-1-2-4-18(17)27-22/h1-6,11,13,19H,7-10,12H2,(H,26,27)(H2,25,28,30)/t19-/m1/s1

InChIKey

MOVBBVMDHIRCTG-LJQANCHMSA-N

Compound name

4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-chloro-1H-quinolin-2-one

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]+	420.15856	184.2
[M+Na]+	442.14050	190.7
[M-H]-	418.14400	181.8
[M+NH4]+	437.18510	195.9
[M+K]+	458.11444	181.5
[M+H-H2O]+	402.14854	173.3
[M+HCOO]-	464.14948	184.6
[M+CH3COO]-	478.16513	189.8
[M+Na-2H]-	440.12595	192.3
[M]+	419.15073	185.5
[M]-	419.15183	185.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

420.15856

184.2

[M+Na]+

442.14050

190.7

[M-H]-

418.14400

181.8

[M+NH4]+

437.18510

195.9

[M+K]+

458.11444

181.5

[M+H-H2O]+

402.14854

173.3

[M+HCOO]-

464.14948

184.6

[M+CH3COO]-

478.16513

189.8

[M+Na-2H]-

440.12595

192.3

[M]+

419.15073

185.5

[M]-

419.15183

185.5

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

Chir-124

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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