PubChemLite - 133476-13-8 (C18H10O10S4)

Structural Information

Molecular Formula

SMILES

C1=CC2=C(C=C1S(=O)(=O)O)S(=O)(=O)C3=CC4=C(C=C23)C5=C(S4(=O)=O)C=C(C=C5)S(=O)(=O)O

InChI

InChI=1S/C18H10O10S4/c19-29(20)15-5-9(31(23,24)25)1-3-11(15)13-7-14-12-4-2-10(32(26,27)28)6-16(12)30(21,22)18(14)8-17(13)29/h1-8H,(H,23,24,25)(H,26,27,28)

InChIKey

YAHSTOIRTPHLQS-UHFFFAOYSA-N

Compound name

10,10,14,14-tetraoxo-10lambda6,14lambda6-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene-7,17-disulfonic 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]+	514.92298	216.7
[M+Na]+	536.90492	227.3
[M-H]-	512.90842	217.6
[M+NH4]+	531.94952	231.5
[M+K]+	552.87886	221.7
[M+H-H2O]+	496.91296	217.8
[M+HCOO]-	558.91390	214.5
[M+CH3COO]-	572.92955	223.2
[M+Na-2H]-	534.89037	233.4
[M]+	513.91515	227.2
[M]-	513.91625	227.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

514.92298

216.7

[M+Na]+

536.90492

227.3

[M-H]-

512.90842

217.6

[M+NH4]+

531.94952

231.5

[M+K]+

552.87886

221.7

[M+H-H2O]+

496.91296

217.8

[M+HCOO]-

558.91390

214.5

[M+CH3COO]-

572.92955

223.2

[M+Na-2H]-

534.89037

233.4

[M]+

513.91515

227.2

[M]-

513.91625

227.2

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

133476-13-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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