CID 171120625

Myxoquinone-825

Structural Information

Molecular Formula
C51H84O8
SMILES
CC1=C(C(=O)C2=CC=CC=C2C1=O)C/C=C(\C)/CC/C=C(\C)/CCCC(C)(CCCC(C)(CCCC(C)(CCCC(C)(CCCC(C)(CCCC(C)(C)O)O)O)O)O)O
InChI
InChI=1S/C51H84O8/c1-38(20-13-21-39(2)25-26-41-40(3)44(52)42-23-11-12-24-43(42)45(41)53)22-14-28-47(6,55)30-16-32-49(8,57)34-18-36-51(10,59)37-19-35-50(9,58)33-17-31-48(7,56)29-15-27-46(4,5)54/h11-12,20,23-25,54-59H,13-19,21-22,26-37H2,1-10H3/b38-20+,39-25+
InChIKey
UPPOHPREWUBMMG-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-methylnaphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

824.61664 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 825.62392 245.1
[M+Na]+ 847.60586 243.2
[M-H]- 823.60936 244.4
[M+NH4]+ 842.65046 246.9
[M+K]+ 863.57980 253.3
[M+H-H2O]+ 807.61390 230.8
[M+HCOO]- 869.61484 253.3
[M+CH3COO]- 883.63049 296.7
[M+Na-2H]- 845.59131 227.3
[M]+ 824.61609 250.7
[M]- 824.61719 250.7
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.