PubChemLite - 58215-45-5 (C28H21N3O7S)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)C(=O)NC2=CC=CC(=C2)NC3=CC(=C(C4=C3C(=O)C5=CC=CC=C5C4=O)N)S(=O)(=O)O

InChI

InChI=1S/C28H21N3O7S/c1-38-18-11-9-15(10-12-18)28(34)31-17-6-4-5-16(13-17)30-21-14-22(39(35,36)37)25(29)24-23(21)26(32)19-7-2-3-8-20(19)27(24)33/h2-14,30H,29H2,1H3,(H,31,34)(H,35,36,37)

InChIKey

YOSPNGKLXKIWFN-UHFFFAOYSA-N

Compound name

1-amino-4-[3-[(4-methoxybenzoyl)amino]anilino]-9,10-dioxoanthracene-2-sulfonic acid

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]+	544.11733	222.7
[M+Na]+	566.09927	228.2
[M-H]-	542.10277	231.6
[M+NH4]+	561.14387	227.1
[M+K]+	582.07321	224.1
[M+H-H2O]+	526.10731	212.1
[M+HCOO]-	588.10825	235.9
[M+CH3COO]-	602.12390	255.6
[M+Na-2H]-	564.08472	227.2
[M]+	543.10950	225.7
[M]-	543.11060	225.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

544.11733

222.7

[M+Na]+

566.09927

228.2

[M-H]-

542.10277

231.6

[M+NH4]+

561.14387

227.1

[M+K]+

582.07321

224.1

[M+H-H2O]+

526.10731

212.1

[M+HCOO]-

588.10825

235.9

[M+CH3COO]-

602.12390

255.6

[M+Na-2H]-

564.08472

227.2

[M]+

543.10950

225.7

[M]-

543.11060

225.7

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

58215-45-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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