CID 101656259

Ns00094496

Structural Information

Molecular Formula
C26H30O13
SMILES
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2)C=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@](CO5)(CO)O)O
InChI
InChI=1S/C26H30O13/c1-10-2-11-4-12-5-13(37-25-23(34)26(35,8-28)9-36-25)6-15(18(12)20(31)17(11)14(29)3-10)38-24-22(33)21(32)19(30)16(7-27)39-24/h2-3,5-6,16,19,21-25,27-30,32-35H,4,7-9H2,1H3/t16-,19-,21+,22-,23+,24-,25+,26-/m1/s1
InChIKey
BJMYNUQJDGFWLO-IDIKIOMNSA-N
Compound name
6-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-1-hydroxy-3-methyl-8-[(2S,3R,4S,5S,6R)-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

550.16864 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.175916 224.4
[M+Na]+ 573.157858 228.8
[M-H]- 549.161364 220.3
[M+NH4]+ 568.202463 225.8
[M+K]+ 589.131798 227.6
[M+H-H2O]+ 533.165900 214.8
[M+HCOO]- 595.166841 228.0
[M+CH3COO]- 609.182491 243.9
[M+Na-2H]- 571.143306 242.5
[M]+ 550.16809142 230.4
[M]- 550.16918858 230.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.