CID 171120624

Myxoquinone-739

Structural Information

Molecular Formula
C46H74O7
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)(C)O)O)O)O)O
InChI
InChI=1S/C46H74O7/c1-34(18-12-19-35(2)23-24-37-36(3)40(47)38-21-10-11-22-39(38)41(37)48)20-13-26-43(6,50)28-15-30-45(8,52)32-17-33-46(9,53)31-16-29-44(7,51)27-14-25-42(4,5)49/h10-11,18,21-23,49-53H,12-17,19-20,24-33H2,1-9H3/b34-18+,35-23+
InChIKey
OAZZBSFYMLRABM-OBYHJZCHSA-N
Compound name
2-methyl-3-[(2E,6E)-11,15,19,23,27-pentahydroxy-3,7,11,15,19,23,27-heptamethyloctacosa-2,6-dienyl]naphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

738.54346 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 739.55074 235.6
[M+Na]+ 761.53268 236.3
[M-H]- 737.53618 234.1
[M+NH4]+ 756.57728 237.5
[M+K]+ 777.50662 243.0
[M+H-H2O]+ 721.54072 224.2
[M+HCOO]- 783.54166 246.7
[M+CH3COO]- 797.55731 283.7
[M+Na-2H]- 759.51813 219.6
[M]+ 738.54291 239.3
[M]- 738.54401 239.3
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.