CID 212877

Rubratoxin b, monosodium

Structural Information

Molecular Formula
C26H30O11
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

compound 2d structure
1
Annotation Hits

0
References

0
Patents

518.17883 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.18611 219.6
[M+Na]+ 541.16805 220.0
[M+NH4]+ 536.21265 219.3
[M+K]+ 557.14199 218.0
[M-H]- 517.17155 219.6
[M+Na-2H]- 539.15350 215.5
[M]+ 518.17828 219.7
[M]- 518.17938 219.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.