PubChemLite - Sj000025081 (C28H30FNO5)

Structural Information

Molecular Formula

SMILES

CCCOC(=O)C1=C(NC2=C(C1C3=CC=CC=C3F)C(=O)CC(C2)C4=CC(=C(C=C4)OC)OC)C

InChI

InChI=1S/C28H30FNO5/c1-5-12-35-28(32)25-16(2)30-21-13-18(17-10-11-23(33-3)24(15-17)34-4)14-22(31)27(21)26(25)19-8-6-7-9-20(19)29/h6-11,15,18,26,30H,5,12-14H2,1-4H3

InChIKey

JYAOIVVCGRSAFZ-UHFFFAOYSA-N

Compound name

propyl 7-(3,4-dimethoxyphenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

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]+	480.21810	219.2
[M+Na]+	502.20004	225.1
[M-H]-	478.20354	225.2
[M+NH4]+	497.24464	225.6
[M+K]+	518.17398	219.5
[M+H-H2O]+	462.20808	206.8
[M+HCOO]-	524.20902	231.2
[M+CH3COO]-	538.22467	240.4
[M+Na-2H]-	500.18549	214.6
[M]+	479.21027	220.3
[M]-	479.21137	220.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.21810

219.2

[M+Na]+

502.20004

225.1

[M-H]-

478.20354

225.2

[M+NH4]+

497.24464

225.6

[M+K]+

518.17398

219.5

[M+H-H2O]+

462.20808

206.8

[M+HCOO]-

524.20902

231.2

[M+CH3COO]-

538.22467

240.4

[M+Na-2H]-

500.18549

214.6

[M]+

479.21027

220.3

[M]-

479.21137

220.3

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

Sj000025081

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe