PubChemLite - 75601-56-8 (C24H22N2O7S)

Structural Information

Molecular Formula

SMILES

COCCCNS(=O)(=O)C1=CC=C(C=C1)OC2=C(C3=C(C(=C2)O)C(=O)C4=CC=CC=C4C3=O)N

InChI

InChI=1S/C24H22N2O7S/c1-32-12-4-11-26-34(30,31)15-9-7-14(8-10-15)33-19-13-18(27)20-21(22(19)25)24(29)17-6-3-2-5-16(17)23(20)28/h2-3,5-10,13,26-27H,4,11-12,25H2,1H3

InChIKey

ZNHAFMWABUTMHD-UHFFFAOYSA-N

Compound name

4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxy-N-(3-methoxypropyl)benzenesulfonamide

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]+	483.12206	208.9
[M+Na]+	505.10400	215.5
[M-H]-	481.10750	215.0
[M+NH4]+	500.14860	216.9
[M+K]+	521.07794	211.1
[M+H-H2O]+	465.11204	199.7
[M+HCOO]-	527.11298	222.4
[M+CH3COO]-	541.12863	240.9
[M+Na-2H]-	503.08945	213.2
[M]+	482.11423	214.9
[M]-	482.11533	214.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.12206

208.9

[M+Na]+

505.10400

215.5

[M-H]-

481.10750

215.0

[M+NH4]+

500.14860

216.9

[M+K]+

521.07794

211.1

[M+H-H2O]+

465.11204

199.7

[M+HCOO]-

527.11298

222.4

[M+CH3COO]-

541.12863

240.9

[M+Na-2H]-

503.08945

213.2

[M]+

482.11423

214.9

[M]-

482.11533

214.9

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

75601-56-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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