Rubratoxin b, monosodium (C26H30O11)

Structural Information

Molecular Formula

SMILES

CCCCCCC(C1C(C2=C(CC(CC3=C1C(=O)OC3=O)C(C4C=CCC(=O)O4)O)C(=O)OC2=O)O)O

InChI

InChI=1S/C26H30O11/c1-2-3-4-5-7-15(27)20-18-13(23(31)36-25(18)33)10-12(21(29)16-8-6-9-17(28)35-16)11-14-19(22(20)30)26(34)37-24(14)32/h6,8,12,15-16,20-22,27,29-30H,2-5,7,9-11H2,1H3

InChIKey

WNHCBEGKJMFIOC-UHFFFAOYSA-N

Compound name

2-hydroxy-3-(1-hydroxyheptyl)-10-[hydroxy-(6-oxo-2,5-dihydropyran-2-yl)methyl]-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone

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]+	519.186106	228.6
[M+Na]+	541.168048	225.2
[M-H]-	517.171554	226.2
[M+NH4]+	536.212653	226.3
[M+K]+	557.141988	224.4
[M+H-H2O]+	501.176090	217.4
[M+HCOO]-	563.177031	226.3
[M+CH3COO]-	577.192681	226.1
[M+Na-2H]-	539.153496	225.5
[M]+	518.17828142	226.1
[M]-	518.17937858	226.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.186106

228.6

[M+Na]+

541.168048

225.2

[M-H]-

517.171554

226.2

[M+NH4]+

536.212653

226.3

[M+K]+

557.141988

224.4

[M+H-H2O]+

501.176090

217.4

[M+HCOO]-

563.177031

226.3

[M+CH3COO]-

577.192681

226.1

[M+Na-2H]-

539.153496

225.5

[M]+

518.17828142

226.1

[M]-

518.17937858

226.1

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

Rubratoxin b, monosodium

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe