PubChemLite - 867013-11-4 (C27H24N4O4)

Structural Information

Molecular Formula

SMILES

CCCCCCN1C(=C(C(=C(C1=O)N=NC2=CC=CC3=C2C(=O)C4=CC=CC=C4C3=O)C)C#N)O

InChI

InChI=1S/C27H24N4O4/c1-3-4-5-8-14-31-26(34)20(15-28)16(2)23(27(31)35)30-29-21-13-9-12-19-22(21)25(33)18-11-7-6-10-17(18)24(19)32/h6-7,9-13,34H,3-5,8,14H2,1-2H3

InChIKey

JQVHFNWFTZCGPE-UHFFFAOYSA-N

Compound name

5-[(9,10-dioxoanthracen-1-yl)diazenyl]-1-hexyl-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile

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]+	469.18703	219.6
[M+Na]+	491.16897	230.8
[M-H]-	467.17247	225.7
[M+NH4]+	486.21357	227.3
[M+K]+	507.14291	221.9
[M+H-H2O]+	451.17701	202.2
[M+HCOO]-	513.17795	236.3
[M+CH3COO]-	527.19360	254.1
[M+Na-2H]-	489.15442	219.8
[M]+	468.17920	219.4
[M]-	468.18030	219.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.18703

219.6

[M+Na]+

491.16897

230.8

[M-H]-

467.17247

225.7

[M+NH4]+

486.21357

227.3

[M+K]+

507.14291

221.9

[M+H-H2O]+

451.17701

202.2

[M+HCOO]-

513.17795

236.3

[M+CH3COO]-

527.19360

254.1

[M+Na-2H]-

489.15442

219.8

[M]+

468.17920

219.4

[M]-

468.18030

219.4

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

867013-11-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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