PubChemLite - 76211-86-4 (C24H31N3O6)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1=C2C(=C(C=C1)OCC(CNCCC3=CC(=C(C=C3)OC)OC)O)CCC(=O)N2

InChI

InChI=1S/C24H31N3O6/c1-15(28)26-19-6-8-20(18-5-9-23(30)27-24(18)19)33-14-17(29)13-25-11-10-16-4-7-21(31-2)22(12-16)32-3/h4,6-8,12,17,25,29H,5,9-11,13-14H2,1-3H3,(H,26,28)(H,27,30)

InChIKey

PCHFJBDKYZCARG-UHFFFAOYSA-N

Compound name

N-[5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-2-oxo-3,4-dihydro-1H-quinolin-8-yl]acetamide

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]+	458.22856	208.0
[M+Na]+	480.21050	210.1
[M-H]-	456.21400	210.4
[M+NH4]+	475.25510	213.8
[M+K]+	496.18444	206.8
[M+H-H2O]+	440.21854	197.8
[M+HCOO]-	502.21948	222.7
[M+CH3COO]-	516.23513	237.5
[M+Na-2H]-	478.19595	207.4
[M]+	457.22073	209.7
[M]-	457.22183	209.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.22856

208.0

[M+Na]+

480.21050

210.1

[M-H]-

456.21400

210.4

[M+NH4]+

475.25510

213.8

[M+K]+

496.18444

206.8

[M+H-H2O]+

440.21854

197.8

[M+HCOO]-

502.21948

222.7

[M+CH3COO]-

516.23513

237.5

[M+Na-2H]-

478.19595

207.4

[M]+

457.22073

209.7

[M]-

457.22183

209.7

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

76211-86-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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