PubChemLite - Cp-609754 (C29H22ClN3O2)

Structural Information

Molecular Formula

SMILES

CN1C=NC=C1[C@@](C2=CC=C(C=C2)Cl)(C3=CC4=C(C=C3)N(C(=O)C=C4C5=CC=CC(=C5)C#C)C)O

InChI

InChI=1S/C29H22ClN3O2/c1-4-19-6-5-7-20(14-19)24-16-28(34)33(3)26-13-10-22(15-25(24)26)29(35,27-17-31-18-32(27)2)21-8-11-23(30)12-9-21/h1,5-18,35H,2-3H3/t29-/m1/s1

InChIKey

JAHDAIPFBPPQHQ-GDLZYMKVSA-N

Compound name

6-[(R)-(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-(3-ethynylphenyl)-1-methylquinolin-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]+	480.14733	227.4
[M+Na]+	502.12927	240.7
[M-H]-	478.13277	231.8
[M+NH4]+	497.17387	231.9
[M+K]+	518.10321	226.9
[M+H-H2O]+	462.13731	208.9
[M+HCOO]-	524.13825	233.2
[M+CH3COO]-	538.15390	232.7
[M+Na-2H]-	500.11472	224.8
[M]+	479.13950	225.2
[M]-	479.14060	225.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.14733

227.4

[M+Na]+

502.12927

240.7

[M-H]-

478.13277

231.8

[M+NH4]+

497.17387

231.9

[M+K]+

518.10321

226.9

[M+H-H2O]+

462.13731

208.9

[M+HCOO]-

524.13825

233.2

[M+CH3COO]-

538.15390

232.7

[M+Na-2H]-

500.11472

224.8

[M]+

479.13950

225.2

[M]-

479.14060

225.2

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

Cp-609754

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe