CID 5464386

Swertifrancheside

Structural Information

Molecular Formula
C35H28O17
SMILES
COC1=CC(=C2C(=C1)OC3=C(C=C(C(=C3C2=O)O)C4=C5C(=C(C(=C4O)[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C(=O)C=C(O5)C7=CC(=C(C=C7)O)O)O)O
InChI
InChI=1S/C35H28O17/c1-49-11-5-15(39)22-19(6-11)51-33-17(41)7-12(26(42)24(33)29(22)45)21-28(44)25(35-32(48)31(47)27(43)20(9-36)52-35)30(46)23-16(40)8-18(50-34(21)23)10-2-3-13(37)14(38)4-10/h2-8,20,27,31-32,35-39,41-44,46-48H,9H2,1H3/t20-,27-,31+,32-,35+/m1/s1
InChIKey
JAANJQNFIJSRTK-KYRPIRIWSA-N
Compound name
2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-8-yl]-1,4,8-trihydroxy-6-methoxyxanthen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

24
Patents

720.1326 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 721.13988 252.6
[M+Na]+ 743.12182 261.0
[M-H]- 719.12532 252.3
[M+NH4]+ 738.16642 256.9
[M+K]+ 759.09576 253.9
[M+H-H2O]+ 703.12986 247.5
[M+HCOO]- 765.13080 258.4
[M+CH3COO]- 779.14645 261.9
[M+Na-2H]- 741.10727 275.9
[M]+ 720.13205 274.7
[M]- 720.13315 274.7
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.