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

literature stripe

Patent stripe

patents stripe