PubChemLite - Schembl6667231 (C26H26ClN3O3)

Structural Information

Molecular Formula

SMILES

C1CCN(C1)CCN2C=C(C(=O)C3=C2C=CC(=C3)C#CCO)C(=O)NCC4=CC=C(C=C4)Cl

InChI

InChI=1S/C26H26ClN3O3/c27-21-8-5-20(6-9-21)17-28-26(33)23-18-30(14-13-29-11-1-2-12-29)24-10-7-19(4-3-15-31)16-22(24)25(23)32/h5-10,16,18,31H,1-2,11-15,17H2,(H,28,33)

InChIKey

DBPQFKSNRGLHOE-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-6-(3-hydroxyprop-1-ynyl)-4-oxo-1-(2-pyrrolidin-1-ylethyl)quinoline-3-carboxamide

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]+	464.17354	215.3
[M+Na]+	486.15548	224.1
[M-H]-	462.15898	217.6
[M+NH4]+	481.20008	221.8
[M+K]+	502.12942	211.9
[M+H-H2O]+	446.16352	198.8
[M+HCOO]-	508.16446	221.4
[M+CH3COO]-	522.18011	220.1
[M+Na-2H]-	484.14093	211.2
[M]+	463.16571	210.3
[M]-	463.16681	210.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.17354

215.3

[M+Na]+

486.15548

224.1

[M-H]-

462.15898

217.6

[M+NH4]+

481.20008

221.8

[M+K]+

502.12942

211.9

[M+H-H2O]+

446.16352

198.8

[M+HCOO]-

508.16446

221.4

[M+CH3COO]-

522.18011

220.1

[M+Na-2H]-

484.14093

211.2

[M]+

463.16571

210.3

[M]-

463.16681

210.3

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

Schembl6667231

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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