PubChemLite - 2-(2-aminoethoxy)-n-[5-(2,3-dihydro-1,4-benzodioxine-6-amido)-2-methylphenyl]quinoline-6-carboxamide hydrochloride (C28H26N4O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)NC(=O)C2=CC3=C(C=C2)OCCO3)NC(=O)C4=CC5=C(C=C4)N=C(C=C5)OCCN

InChI

InChI=1S/C28H26N4O5/c1-17-2-6-21(30-27(33)20-4-8-24-25(15-20)36-13-12-35-24)16-23(17)32-28(34)19-3-7-22-18(14-19)5-9-26(31-22)37-11-10-29/h2-9,14-16H,10-13,29H2,1H3,(H,30,33)(H,32,34)

InChIKey

YPGVWGQVQWWWMA-UHFFFAOYSA-N

Compound name

2-(2-aminoethoxy)-N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-methylphenyl]quinoline-6-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]+	499.19758	220.7
[M+Na]+	521.17952	224.0
[M-H]-	497.18302	230.4
[M+NH4]+	516.22412	223.0
[M+K]+	537.15346	221.8
[M+H-H2O]+	481.18756	207.6
[M+HCOO]-	543.18850	235.8
[M+CH3COO]-	557.20415	226.6
[M+Na-2H]-	519.16497	224.3
[M]+	498.18975	221.2
[M]-	498.19085	221.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.19758

220.7

[M+Na]+

521.17952

224.0

[M-H]-

497.18302

230.4

[M+NH4]+

516.22412

223.0

[M+K]+

537.15346

221.8

[M+H-H2O]+

481.18756

207.6

[M+HCOO]-

543.18850

235.8

[M+CH3COO]-

557.20415

226.6

[M+Na-2H]-

519.16497

224.3

[M]+

498.18975

221.2

[M]-

498.19085

221.2

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

2-(2-aminoethoxy)-n-[5-(2,3-dihydro-1,4-benzodioxine-6-amido)-2-methylphenyl]quinoline-6-carboxamide hydrochloride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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