PubChemLite - 85392-23-0 (C25H24N2O6S2)

Structural Information

Molecular Formula

SMILES

CCOCCCNS(=O)(=O)C1=CC=C(C=C1)SC2=C(C3=C(C(=C2)O)C(=O)C4=CC=CC=C4C3=O)N

InChI

InChI=1S/C25H24N2O6S2/c1-2-33-13-5-12-27-35(31,32)16-10-8-15(9-11-16)34-20-14-19(28)21-22(23(20)26)25(30)18-7-4-3-6-17(18)24(21)29/h3-4,6-11,14,27-28H,2,5,12-13,26H2,1H3

InChIKey

GLYMDZLRMMXZRM-UHFFFAOYSA-N

Compound name

4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)sulfanyl-N-(3-ethoxypropyl)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]+	513.11488	214.4
[M+Na]+	535.09682	220.2
[M-H]-	511.10032	219.0
[M+NH4]+	530.14142	221.4
[M+K]+	551.07076	213.2
[M+H-H2O]+	495.10486	205.8
[M+HCOO]-	557.10580	222.1
[M+CH3COO]-	571.12145	244.7
[M+Na-2H]-	533.08227	218.3
[M]+	512.10705	220.2
[M]-	512.10815	220.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.11488

214.4

[M+Na]+

535.09682

220.2

[M-H]-

511.10032

219.0

[M+NH4]+

530.14142

221.4

[M+K]+

551.07076

213.2

[M+H-H2O]+

495.10486

205.8

[M+HCOO]-

557.10580

222.1

[M+CH3COO]-

571.12145

244.7

[M+Na-2H]-

533.08227

218.3

[M]+

512.10705

220.2

[M]-

512.10815

220.2

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

85392-23-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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