PubChemLite - 76412-48-1 (C23H30N4O6)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)CCNCC(COC2=C3CCC(=O)NC3=C(C=C2)NC(=O)N)O)OC

InChI

InChI=1S/C23H30N4O6/c1-31-19-6-3-14(11-20(19)32-2)9-10-25-12-15(28)13-33-18-7-5-17(26-23(24)30)22-16(18)4-8-21(29)27-22/h3,5-7,11,15,25,28H,4,8-10,12-13H2,1-2H3,(H,27,29)(H3,24,26,30)

InChIKey

FABBYAWXWZQMIB-UHFFFAOYSA-N

Compound name

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

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]+	459.22380	205.7
[M+Na]+	481.20574	207.3
[M-H]-	457.20924	207.7
[M+NH4]+	476.25034	210.8
[M+K]+	497.17968	204.3
[M+H-H2O]+	441.21378	195.4
[M+HCOO]-	503.21472	221.2
[M+CH3COO]-	517.23037	239.9
[M+Na-2H]-	479.19119	205.4
[M]+	458.21597	205.4
[M]-	458.21707	205.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.22380

205.7

[M+Na]+

481.20574

207.3

[M-H]-

457.20924

207.7

[M+NH4]+

476.25034

210.8

[M+K]+

497.17968

204.3

[M+H-H2O]+

441.21378

195.4

[M+HCOO]-

503.21472

221.2

[M+CH3COO]-

517.23037

239.9

[M+Na-2H]-

479.19119

205.4

[M]+

458.21597

205.4

[M]-

458.21707

205.4

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

76412-48-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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