147613-95-4 (C30H34N2O4)

Structural Information

Molecular Formula

SMILES

CCCCN(CCCC)C(=O)C1=CC2=C(C=C1)C(=O)C(C2=O)C3=C(C=C4C=C(C=CC4=N3)C(C)C)O

InChI

InChI=1S/C30H34N2O4/c1-5-7-13-32(14-8-6-2)30(36)20-9-11-22-23(16-20)29(35)26(28(22)34)27-25(33)17-21-15-19(18(3)4)10-12-24(21)31-27/h9-12,15-18,26,33H,5-8,13-14H2,1-4H3

InChIKey

PBNVTXIDOOHBES-UHFFFAOYSA-N

Compound name

N,N-dibutyl-2-(3-hydroxy-6-propan-2-ylquinolin-2-yl)-1,3-dioxoindene-5-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]+	487.259136	223.9
[M+Na]+	509.241078	229.0
[M-H]-	485.244584	230.5
[M+NH4]+	504.285683	233.4
[M+K]+	525.215018	223.7
[M+H-H2O]+	469.249120	214.3
[M+HCOO]-	531.250061	238.9
[M+CH3COO]-	545.265711	249.2
[M+Na-2H]-	507.226526	218.3
[M]+	486.25131142	229.1
[M]-	486.25240858	229.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.259136

223.9

[M+Na]+

509.241078

229.0

[M-H]-

485.244584

230.5

[M+NH4]+

504.285683

233.4

[M+K]+

525.215018

223.7

[M+H-H2O]+

469.249120

214.3

[M+HCOO]-

531.250061

238.9

[M+CH3COO]-

545.265711

249.2

[M+Na-2H]-

507.226526

218.3

[M]+

486.25131142

229.1

[M]-

486.25240858

229.1

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

147613-95-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe