PubChemLite - Schembl6700352 (C25H26ClN3O3)

Structural Information

Molecular Formula

SMILES

CN(C)CCCN1C=C(C(=O)C2=C1C=CC(=C2)C#CCO)C(=O)NCC3=CC=C(C=C3)Cl

InChI

InChI=1S/C25H26ClN3O3/c1-28(2)12-4-13-29-17-22(25(32)27-16-19-6-9-20(26)10-7-19)24(31)21-15-18(5-3-14-30)8-11-23(21)29/h6-11,15,17,30H,4,12-14,16H2,1-2H3,(H,27,32)

InChIKey

LRNCEQAVBSGCRG-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-1-[3-(dimethylamino)propyl]-6-(3-hydroxyprop-1-ynyl)-4-oxoquinoline-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]+	452.17354	213.4
[M+Na]+	474.15548	222.5
[M-H]-	450.15898	216.0
[M+NH4]+	469.20008	220.8
[M+K]+	490.12942	213.0
[M+H-H2O]+	434.16352	198.1
[M+HCOO]-	496.16446	223.2
[M+CH3COO]-	510.18011	239.6
[M+Na-2H]-	472.14093	211.7
[M]+	451.16571	212.4
[M]-	451.16681	212.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.17354

213.4

[M+Na]+

474.15548

222.5

[M-H]-

450.15898

216.0

[M+NH4]+

469.20008

220.8

[M+K]+

490.12942

213.0

[M+H-H2O]+

434.16352

198.1

[M+HCOO]-

496.16446

223.2

[M+CH3COO]-

510.18011

239.6

[M+Na-2H]-

472.14093

211.7

[M]+

451.16571

212.4

[M]-

451.16681

212.4

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

Schembl6700352

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe