PubChemLite - Gnf-pf-4153 (C32H37NO9)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1C(CC2=C(C1=O)C(C(=C(N2)C)C(=O)OCC)C3=CC(=C(C(=C3)OC)OC)OC)C4=CC=CC=C4OC

InChI

InChI=1S/C32H37NO9/c1-8-41-31(35)25-17(3)33-21-16-20(19-12-10-11-13-22(19)37-4)27(32(36)42-9-2)29(34)28(21)26(25)18-14-23(38-5)30(40-7)24(15-18)39-6/h10-15,20,26-27,33H,8-9,16H2,1-7H3

InChIKey

ZVVUYEHJVGZWES-UHFFFAOYSA-N

Compound name

diethyl 7-(2-methoxyphenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate

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]+	580.25408	239.5
[M+Na]+	602.23602	243.6
[M-H]-	578.23952	246.6
[M+NH4]+	597.28062	241.5
[M+K]+	618.20996	242.2
[M+H-H2O]+	562.24406	227.3
[M+HCOO]-	624.24500	250.6
[M+CH3COO]-	638.26065	260.9
[M+Na-2H]-	600.22147	232.5
[M]+	579.24625	247.9
[M]-	579.24735	247.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

580.25408

239.5

[M+Na]+

602.23602

243.6

[M-H]-

578.23952

246.6

[M+NH4]+

597.28062

241.5

[M+K]+

618.20996

242.2

[M+H-H2O]+

562.24406

227.3

[M+HCOO]-

624.24500

250.6

[M+CH3COO]-

638.26065

260.9

[M+Na-2H]-

600.22147

232.5

[M]+

579.24625

247.9

[M]-

579.24735

247.9

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

Gnf-pf-4153

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe