PubChemLite - 7-[(9,10-dioxo-8a,10a-dihydroanthracen-1-yl)carbamoylamino]-4-hydroxy-naphthalene-2-sulfonic acid (C25H18N2O7S)

Structural Information

Molecular Formula

SMILES

C1=CC2C(C=C1)C(=O)C3=C(C2=O)C=CC=C3NC(=O)NC4=CC5=CC(=CC(=C5C=C4)O)S(=O)(=O)O

InChI

InChI=1S/C25H18N2O7S/c28-21-12-15(35(32,33)34)11-13-10-14(8-9-16(13)21)26-25(31)27-20-7-3-6-19-22(20)24(30)18-5-2-1-4-17(18)23(19)29/h1-12,17-18,28H,(H2,26,27,31)(H,32,33,34)

InChIKey

QLYZPSFHQCCHCX-UHFFFAOYSA-N

Compound name

7-[(9,10-dioxo-8a,10a-dihydroanthracen-1-yl)carbamoylamino]-4-hydroxynaphthalene-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]+	491.09075	205.0
[M+Na]+	513.07269	210.8
[M-H]-	489.07619	210.7
[M+NH4]+	508.11729	212.7
[M+K]+	529.04663	206.4
[M+H-H2O]+	473.08073	196.5
[M+HCOO]-	535.08167	214.6
[M+CH3COO]-	549.09732	240.3
[M+Na-2H]-	511.05814	211.6
[M]+	490.08292	206.9
[M]-	490.08402	206.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.09075

205.0

[M+Na]+

513.07269

210.8

[M-H]-

489.07619

210.7

[M+NH4]+

508.11729

212.7

[M+K]+

529.04663

206.4

[M+H-H2O]+

473.08073

196.5

[M+HCOO]-

535.08167

214.6

[M+CH3COO]-

549.09732

240.3

[M+Na-2H]-

511.05814

211.6

[M]+

490.08292

206.9

[M]-

490.08402

206.9

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

7-[(9,10-dioxo-8a,10a-dihydroanthracen-1-yl)carbamoylamino]-4-hydroxy-naphthalene-2-sulfonic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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