CID 101936037

Chembl3355092

Structural Information

Molecular Formula
C35H28O19
SMILES
C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)O
InChI
InChI=1S/C35H28O19/c36-15-3-1-12(2-4-15)30-31(28(46)24-17(38)9-16(37)10-22(24)51-30)54-35-32(53-34(49)14-7-20(41)26(44)21(42)8-14)29(47)27(45)23(52-35)11-50-33(48)13-5-18(39)25(43)19(40)6-13/h1-10,23,27,29,32,35-45,47H,11H2/t23-,27-,29+,32-,35+/m1/s1
InChIKey
GAWOMYRLBFCSGL-LYCJLDPISA-N
Compound name
[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

752.1225 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 753.12978 257.6
[M+Na]+ 775.11172 264.3
[M-H]- 751.11522 258.6
[M+NH4]+ 770.15632 261.1
[M+K]+ 791.08566 255.9
[M+H-H2O]+ 735.11976 247.2
[M+HCOO]- 797.12070 262.5
[M+CH3COO]- 811.13635 265.9
[M+Na-2H]- 773.09717 281.1
[M]+ 752.12195 277.2
[M]- 752.12305 277.2
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.