PubChemLite - 1183-31-9 (C34H40N2O4)

Structural Information

Molecular Formula

SMILES

CCCCCCCOC(=O)C1=CC(=NC2=CC=CC=C21)C3=NC4=CC=CC=C4C(=C3)C(=O)OCCCCCCC

InChI

InChI=1S/C34H40N2O4/c1-3-5-7-9-15-21-39-33(37)27-23-31(35-29-19-13-11-17-25(27)29)32-24-28(26-18-12-14-20-30(26)36-32)34(38)40-22-16-10-8-6-4-2/h11-14,17-20,23-24H,3-10,15-16,21-22H2,1-2H3

InChIKey

UERMJDAMIFUQEN-UHFFFAOYSA-N

Compound name

heptyl 2-(4-heptoxycarbonylquinolin-2-yl)quinoline-4-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]+	541.30608	242.3
[M+Na]+	563.28802	245.7
[M-H]-	539.29152	245.7
[M+NH4]+	558.33262	245.7
[M+K]+	579.26196	238.5
[M+H-H2O]+	523.29606	228.2
[M+HCOO]-	585.29700	256.0
[M+CH3COO]-	599.31265	252.4
[M+Na-2H]-	561.27347	241.3
[M]+	540.29825	251.0
[M]-	540.29935	251.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.30608

242.3

[M+Na]+

563.28802

245.7

[M-H]-

539.29152

245.7

[M+NH4]+

558.33262

245.7

[M+K]+

579.26196

238.5

[M+H-H2O]+

523.29606

228.2

[M+HCOO]-

585.29700

256.0

[M+CH3COO]-

599.31265

252.4

[M+Na-2H]-

561.27347

241.3

[M]+

540.29825

251.0

[M]-

540.29935

251.0

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

1183-31-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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