PubChemLite - Dtxsid401029289 (C21H26N6O6)

Structural Information

Molecular Formula

SMILES

CN1C(=O)C(=C(N1)C(=O)N2CCOCC2)C=CC=C3C(=NN(C3=O)C)C(=O)N4CCOCC4

InChI

InChI=1S/C21H26N6O6/c1-24-18(28)14(16(22-24)20(30)26-6-10-32-11-7-26)4-3-5-15-17(23-25(2)19(15)29)21(31)27-8-12-33-13-9-27/h3-5,22H,6-13H2,1-2H3

InChIKey

XDLFDQRMIDCNQO-UHFFFAOYSA-N

Compound name

2-methyl-4-[3-[2-methyl-5-(morpholine-4-carbonyl)-3-oxo-1H-pyrazol-4-yl]prop-2-enylidene]-5-(morpholine-4-carbonyl)pyrazol-3-one

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]+	459.19866	211.2
[M+Na]+	481.18060	215.2
[M-H]-	457.18410	216.0
[M+NH4]+	476.22520	210.7
[M+K]+	497.15454	211.6
[M+H-H2O]+	441.18864	200.2
[M+HCOO]-	503.18958	215.9
[M+CH3COO]-	517.20523	228.4
[M+Na-2H]-	479.16605	200.9
[M]+	458.19083	206.8
[M]-	458.19193	206.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.19866

211.2

[M+Na]+

481.18060

215.2

[M-H]-

457.18410

216.0

[M+NH4]+

476.22520

210.7

[M+K]+

497.15454

211.6

[M+H-H2O]+

441.18864

200.2

[M+HCOO]-

503.18958

215.9

[M+CH3COO]-

517.20523

228.4

[M+Na-2H]-

479.16605

200.9

[M]+

458.19083

206.8

[M]-

458.19193

206.8

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

Dtxsid401029289

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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