CID 313324

1,8-dihydroxy-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]-10h-anthracen-9-one

Structural Information

Molecular Formula
C27H32O13
SMILES
CC1C(C(C(C(O1)OCC2=CC3=C(C(=C2)O)C(=O)C4=C(C3C5C(C(C(C(O5)CO)O)O)O)C=CC=C4O)O)O)O
InChI
InChI=1S/C27H32O13/c1-9-19(31)22(34)25(37)27(39-9)38-8-10-5-12-16(26-24(36)23(35)20(32)15(7-28)40-26)11-3-2-4-13(29)17(11)21(33)18(12)14(30)6-10/h2-6,9,15-16,19-20,22-32,34-37H,7-8H2,1H3
InChIKey
BUPDVJFRVYWYEV-UHFFFAOYSA-N
Compound name
1,8-dihydroxy-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]-10H-anthracen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

564.18427 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.191546 226.8
[M+Na]+ 587.173488 230.6
[M-H]- 563.176994 221.0
[M+NH4]+ 582.218093 227.8
[M+K]+ 603.147428 226.9
[M+H-H2O]+ 547.181530 218.1
[M+HCOO]- 609.182471 230.0
[M+CH3COO]- 623.198121 234.2
[M+Na-2H]- 585.158936 249.4
[M]+ 564.18372142 234.3
[M]- 564.18481858 234.3
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.