CID 171120627

Myxoquinone-861

Structural Information

Molecular Formula
C56H96O10
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)(CCCC(C)(C)O)O)O)O)O)O)O
InChI
InChI=1S/C56H96O10/c1-42(22-14-23-43(2)27-28-46-47(57)44-25-12-13-26-45(44)48(58)56(46,11)66)24-15-30-50(5,60)32-17-34-52(7,62)36-19-38-54(9,64)40-21-41-55(10,65)39-20-37-53(8,63)35-18-33-51(6,61)31-16-29-49(3,4)59/h12-13,22,25-27,46,59-66H,14-21,23-24,28-41H2,1-11H3/b42-22+,43-27+
InChIKey
NUEUGNKRKUOCEH-IHHHWWFQSA-N
Compound name
2-[(2E,6E)-11,15,19,23,27,31,35-heptahydroxy-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-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

928.7004 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 929.70768 255.0
[M+Na]+ 951.68962 248.7
[M-H]- 927.69312 255.5
[M+NH4]+ 946.73422 255.5
[M+K]+ 967.66356 262.9
[M+H-H2O]+ 911.69766 236.8
[M+HCOO]- 973.69860 257.9
[M+CH3COO]- 987.71425 308.8
[M+Na-2H]- 949.67507 234.9
[M]+ 928.69985 262.6
[M]- 928.70095 262.6
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.