CID 475707

Quanolirone i

Structural Information

Molecular Formula
C37H42O13
SMILES
CC1C(CCC(O1)OC2CC(OC(C2O)C)C3=C(C4=C(C=C3)C(=O)C5=C(C4=O)C=C6C(=CC(=CC6=C5O)C)O)O)OC7CC(C(C(O7)C)O)O
InChI
InChI=1S/C37H42O13/c1-14-9-21-20(23(38)10-14)11-22-31(36(21)44)35(43)19-6-5-18(34(42)30(19)37(22)45)26-13-27(33(41)17(4)46-26)50-28-8-7-25(15(2)47-28)49-29-12-24(39)32(40)16(3)48-29/h5-6,9-11,15-17,24-29,32-33,38-42,44H,7-8,12-13H2,1-4H3
InChIKey
WIJGEWVJMHOFER-UHFFFAOYSA-N
Compound name
2-[4-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]-1,6,10-trihydroxy-8-methyltetracene-5,12-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

694.2625 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 695.26978 258.1
[M+Na]+ 717.25172 262.3
[M-H]- 693.25522 253.6
[M+NH4]+ 712.29632 259.7
[M+K]+ 733.22566 257.1
[M+H-H2O]+ 677.25976 251.1
[M+HCOO]- 739.26070 261.3
[M+CH3COO]- 753.27635 264.8
[M+Na-2H]- 715.23717 281.9
[M]+ 694.26195 271.4
[M]- 694.26305 271.4
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.