PubChemLite - Sodium 5,6,9,14,15,18-hexahydro-5,9,14,18-tetraoxoanthrazinesulphonate (C28H14N2O7S)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C4=C(C=C3)NC5=C(N4)C=CC6=C5C(=O)C7=C(C6=O)C(=CC=C7)S(=O)(=O)O

InChI

InChI=1S/C28H14N2O7S/c31-25-12-4-1-2-5-13(12)26(32)21-15(25)8-10-17-23(21)29-18-11-9-16-22(24(18)30-17)28(34)14-6-3-7-19(38(35,36)37)20(14)27(16)33/h1-11,29-30H,(H,35,36,37)

InChIKey

CXXQBFVKWUXKDQ-UHFFFAOYSA-N

Compound name

5,12,20,27-tetraoxo-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6(11),7,9,14,19(28),21,23,25,29-dodecaene-10-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]+	523.05948	219.5
[M+Na]+	545.04142	233.0
[M-H]-	521.04492	223.7
[M+NH4]+	540.08602	226.2
[M+K]+	561.01536	225.9
[M+H-H2O]+	505.04946	208.3
[M+HCOO]-	567.05040	226.4
[M+CH3COO]-	581.06605	226.6
[M+Na-2H]-	543.02687	231.2
[M]+	522.05165	228.3
[M]-	522.05275	228.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.05948

219.5

[M+Na]+

545.04142

233.0

[M-H]-

521.04492

223.7

[M+NH4]+

540.08602

226.2

[M+K]+

561.01536

225.9

[M+H-H2O]+

505.04946

208.3

[M+HCOO]-

567.05040

226.4

[M+CH3COO]-

581.06605

226.6

[M+Na-2H]-

543.02687

231.2

[M]+

522.05165

228.3

[M]-

522.05275

228.3

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

Sodium 5,6,9,14,15,18-hexahydro-5,9,14,18-tetraoxoanthrazinesulphonate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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