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 228.6
[M+Na]+ 541.16805 225.2
[M-H]- 517.17155 226.2
[M+NH4]+ 536.21265 226.3
[M+K]+ 557.14199 224.4
[M+H-H2O]+ 501.17609 217.4
[M+HCOO]- 563.17703 226.3
[M+CH3COO]- 577.19268 226.1
[M+Na-2H]- 539.15350 225.5
[M]+ 518.17828 226.1
[M]- 518.17938 226.1
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.