CID 75144746

1-hydroxy-3-methyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10h-anthracen-9-one

Structural Information

Molecular Formula
C27H32O13
SMILES
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2C4C(C(C(C(O4)CO)O)O)O)C=CC=C3OC5C(C(C(C(O5)CO)O)O)O
InChI
InChI=1S/C27H32O13/c1-9-5-11-16(26-24(36)22(34)19(31)14(7-28)38-26)10-3-2-4-13(18(10)21(33)17(11)12(30)6-9)39-27-25(37)23(35)20(32)15(8-29)40-27/h2-6,14-16,19-20,22-32,34-37H,7-8H2,1H3
InChIKey
GQPFUOPPYJYZHE-UHFFFAOYSA-N
Compound name
1-hydroxy-3-methyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10H-anthracen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

564.18427 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.19155 228.3
[M+Na]+ 587.17349 228.8
[M+NH4]+ 582.21809 227.9
[M+K]+ 603.14743 234.0
[M-H]- 563.17699 221.4
[M+Na-2H]- 585.15894 245.5
[M]+ 564.18372 225.9
[M]- 564.18482 225.9
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.