CID 207583

Ketorubratoxin b

Structural Information

Molecular Formula
C26H28O11
SMILES
CCCCCCC(=O)C1C(C2=C(CC(CC3=C1C(=O)OC3=O)C(C4CC=CC(=O)O4)O)C(=O)OC2=O)O
InChI
InChI=1S/C26H28O11/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/h6,9,12,16,20-22,29-30H,2-5,7-8,10-11H2,1H3
InChIKey
VBNDYNDZONSETH-UHFFFAOYSA-N
Compound name
2-heptanoyl-3-hydroxy-10-[hydroxy-(6-oxo-2,3-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

516.16315 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.17043 227.9
[M+Na]+ 539.15237 224.5
[M-H]- 515.15587 225.5
[M+NH4]+ 534.19697 225.6
[M+K]+ 555.12631 223.8
[M+H-H2O]+ 499.16041 216.7
[M+HCOO]- 561.16135 225.6
[M+CH3COO]- 575.17700 225.5
[M+Na-2H]- 537.13782 224.9
[M]+ 516.16260 225.4
[M]- 516.16370 225.4
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.