CID 92029625

Dtxsid901317772

Structural Information

Molecular Formula
C27H32O14
SMILES
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2C4C(C(C(C(O4)CO)O)O)O)C=C(C=C3OC5C(C(C(C(O5)CO)O)O)O)O
InChI
InChI=1S/C27H32O14/c1-8-2-10-16(26-24(37)22(35)19(32)14(6-28)39-26)11-4-9(30)5-13(18(11)21(34)17(10)12(31)3-8)40-27-25(38)23(36)20(33)15(7-29)41-27/h2-5,14-16,19-20,22-33,35-38H,6-7H2,1H3
InChIKey
VICGNLNFFZAFLT-UHFFFAOYSA-N
Compound name
1,6-dihydroxy-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

580.1792 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.18648 229.0
[M+Na]+ 603.16842 229.6
[M+NH4]+ 598.21302 228.8
[M+K]+ 619.14236 235.1
[M-H]- 579.17192 222.3
[M+Na-2H]- 601.15387 246.8
[M]+ 580.17865 226.8
[M]- 580.17975 226.8
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.