CID 171120626

Myxoquinone-843

Structural Information

Molecular Formula
C51H86O9
SMILES
C/C(=C\CC/C(=C/CC1C(=O)C2=CC=CC=C2C(=O)C1(C)O)/C)/CCCC(C)(CCCC(C)(CCCC(C)(CCCC(C)(CCCC(C)(CCCC(C)(C)O)O)O)O)O)O
InChI
InChI=1S/C51H86O9/c1-38(20-13-21-39(2)25-26-42-43(52)40-23-11-12-24-41(40)44(53)51(42,10)60)22-14-28-46(5,55)30-16-32-48(7,57)34-18-36-50(9,59)37-19-35-49(8,58)33-17-31-47(6,56)29-15-27-45(3,4)54/h11-12,20,23-25,42,54-60H,13-19,21-22,26-37H2,1-10H3/b38-20+,39-25+
InChIKey
LIMRANXYTRJBSS-GMCNMTGBSA-N
Compound name
2-[(2E,6E)-11,15,19,23,27,31-hexahydroxy-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6-dienyl]-3-hydroxy-3-methyl-2H-naphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

842.6272 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 843.63448 246.9
[M+Na]+ 865.61642 243.2
[M-H]- 841.61992 246.8
[M+NH4]+ 860.66102 247.5
[M+K]+ 881.59036 254.0
[M+H-H2O]+ 825.62446 231.4
[M+HCOO]- 887.62540 252.7
[M+CH3COO]- 901.64105 296.6
[M+Na-2H]- 863.60187 228.2
[M]+ 842.62665 252.0
[M]- 842.62775 252.0
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.