PubChemLite - 81217-05-2 (C28H24N4O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)C(CC3=CC=CC=C3)N4C(=O)C5=CC=CC=C5C4=O

InChI

InChI=1S/C28H24N4O4/c1-18-24(28(36)32(30(18)2)20-13-7-4-8-14-20)29-25(33)23(17-19-11-5-3-6-12-19)31-26(34)21-15-9-10-16-22(21)27(31)35/h3-16,23H,17H2,1-2H3,(H,29,33)

InChIKey

HVCAHFJSEDFZHZ-UHFFFAOYSA-N

Compound name

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide

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]+	481.18703	215.9
[M+Na]+	503.16897	223.3
[M-H]-	479.17247	227.3
[M+NH4]+	498.21357	223.0
[M+K]+	519.14291	216.8
[M+H-H2O]+	463.17701	204.7
[M+HCOO]-	525.17795	234.0
[M+CH3COO]-	539.19360	224.0
[M+Na-2H]-	501.15442	211.2
[M]+	480.17920	218.5
[M]-	480.18030	218.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.18703

215.9

[M+Na]+

503.16897

223.3

[M-H]-

479.17247

227.3

[M+NH4]+

498.21357

223.0

[M+K]+

519.14291

216.8

[M+H-H2O]+

463.17701

204.7

[M+HCOO]-

525.17795

234.0

[M+CH3COO]-

539.19360

224.0

[M+Na-2H]-

501.15442

211.2

[M]+

480.17920

218.5

[M]-

480.18030

218.5

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

81217-05-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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