CID 85149902

(s)-skyrin 2-glucoside

Structural Information

Molecular Formula
C36H28O15
SMILES
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C(=C(C=C3O)OC4C(C(C(C(O4)CO)O)O)O)C5=C6C(=C(C=C5O)O)C(=O)C7=C(C6=O)C=C(C=C7O)C
InChI
InChI=1S/C36H28O15/c1-10-3-12-21(14(38)5-10)32(46)24-17(41)7-16(40)23(27(24)29(12)43)26-19(50-36-35(49)34(48)31(45)20(9-37)51-36)8-18(42)25-28(26)30(44)13-4-11(2)6-15(39)22(13)33(25)47/h3-8,20,31,34-42,45,48-49H,9H2,1-2H3
InChIKey
POVQNEYQMVIEHN-UHFFFAOYSA-N
Compound name
4,5-dihydroxy-7-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-(2,4,5-trihydroxy-7-methyl-9,10-dioxoanthracen-1-yl)anthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

700.1428 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 701.15008 252.1
[M+Na]+ 723.13202 259.8
[M-H]- 699.13552 250.3
[M+NH4]+ 718.17662 255.2
[M+K]+ 739.10596 251.0
[M+H-H2O]+ 683.14006 243.4
[M+HCOO]- 745.14100 256.9
[M+CH3COO]- 759.15665 260.5
[M+Na-2H]- 721.11747 273.6
[M]+ 700.14225 269.5
[M]- 700.14335 269.5
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.