PubChemLite - Schembl6699984 (C26H27ClFN3O3)

Structural Information

Molecular Formula

SMILES

CCN(CC)CCN1C=C(C(=O)C2=C1C(=CC(=C2)C#CCO)F)C(=O)NCC3=CC=C(C=C3)Cl

InChI

InChI=1S/C26H27ClFN3O3/c1-3-30(4-2)11-12-31-17-22(26(34)29-16-18-7-9-20(27)10-8-18)25(33)21-14-19(6-5-13-32)15-23(28)24(21)31/h7-10,14-15,17,32H,3-4,11-13,16H2,1-2H3,(H,29,34)

InChIKey

KDMLOMHBSGBEAJ-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-1-[2-(diethylamino)ethyl]-8-fluoro-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]+	484.17978	218.2
[M+Na]+	506.16172	227.6
[M-H]-	482.16522	219.7
[M+NH4]+	501.20632	224.6
[M+K]+	522.13566	217.8
[M+H-H2O]+	466.16976	202.1
[M+HCOO]-	528.17070	226.8
[M+CH3COO]-	542.18635	245.7
[M+Na-2H]-	504.14717	215.0
[M]+	483.17195	217.0
[M]-	483.17305	217.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.17978

218.2

[M+Na]+

506.16172

227.6

[M-H]-

482.16522

219.7

[M+NH4]+

501.20632

224.6

[M+K]+

522.13566

217.8

[M+H-H2O]+

466.16976

202.1

[M+HCOO]-

528.17070

226.8

[M+CH3COO]-

542.18635

245.7

[M+Na-2H]-

504.14717

215.0

[M]+

483.17195

217.0

[M]-

483.17305

217.0

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

Schembl6699984

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe