PubChemLite - 6266-54-2 (C21H16N2O9S2)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC2=C(C=C(C=C21)S(=O)(=O)O)O)NC(=O)NC3=CC4=C(C=C(C=C4C=C3)S(=O)(=O)O)O

InChI

InChI=1S/C21H16N2O9S2/c24-19-9-15(33(27,28)29)5-11-1-3-13(7-17(11)19)22-21(26)23-14-4-2-12-6-16(34(30,31)32)10-20(25)18(12)8-14/h1-10,24-25H,(H2,22,23,26)(H,27,28,29)(H,30,31,32)

InChIKey

XUMPVMRAPYSHRQ-UHFFFAOYSA-N

Compound name

4-hydroxy-6-[(8-hydroxy-6-sulfonaphthalen-2-yl)carbamoylamino]naphthalene-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]+	505.03700	204.6
[M+Na]+	527.01894	210.2
[M-H]-	503.02244	206.8
[M+NH4]+	522.06354	209.4
[M+K]+	542.99288	205.6
[M+H-H2O]+	487.02698	197.4
[M+HCOO]-	549.02792	210.7
[M+CH3COO]-	563.04357	233.5
[M+Na-2H]-	525.00439	214.8
[M]+	504.02917	209.3
[M]-	504.03027	209.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.03700

204.6

[M+Na]+

527.01894

210.2

[M-H]-

503.02244

206.8

[M+NH4]+

522.06354

209.4

[M+K]+

542.99288

205.6

[M+H-H2O]+

487.02698

197.4

[M+HCOO]-

549.02792

210.7

[M+CH3COO]-

563.04357

233.5

[M+Na-2H]-

525.00439

214.8

[M]+

504.02917

209.3

[M]-

504.03027

209.3

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

6266-54-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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