CID 56840856

Rubratoxin a

Structural Information

Molecular Formula
C26H32O11
SMILES
CCCCCC[C@@H](C1[C@@H](C2=C(CC(CC3=C1C(=O)OC3O)[C@@H](C4CC=CC(=O)O4)O)C(=O)OC2=O)O)O
InChI
InChI=1S/C26H32O11/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/h6,9,12,15-16,20-23,27,29-31H,2-5,7-8,10-11H2,1H3/t12?,15-,16?,20?,21-,22+,23?/m0/s1
InChIKey
XOEFANNJIKAWGX-MQXBNGFTSA-N
Compound name
(3S)-3,13-dihydroxy-2-[(1S)-1-hydroxyheptyl]-10-[(S)-hydroxy-(6-oxo-2,3-dihydropyran-2-yl)methyl]-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,15-trione
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

0
References

1
Patents

520.19446 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.20174 229.2
[M+Na]+ 543.18368 225.9
[M-H]- 519.18718 226.8
[M+NH4]+ 538.22828 226.9
[M+K]+ 559.15762 225.1
[M+H-H2O]+ 503.19172 218.0
[M+HCOO]- 565.19266 226.9
[M+CH3COO]- 579.20831 226.8
[M+Na-2H]- 541.16913 226.1
[M]+ 520.19391 226.7
[M]- 520.19501 226.7
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.