CID 5351495

Xanthorhamnin

Structural Information

Molecular Formula
C34H42O20
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@H]([C@@H]2O)OC[C@@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)OC4=C(OC5=CC(=CC(=C5C4=O)O)OC)C6=CC(=C(C=C6)O)O)O)O)O)C)O)O)O)O
InChI
InChI=1S/C34H42O20/c1-10-20(38)24(42)26(44)33(50-10)53-30-21(39)11(2)49-32(28(30)46)48-9-18-22(40)25(43)27(45)34(52-18)54-31-23(41)19-16(37)7-13(47-3)8-17(19)51-29(31)12-4-5-14(35)15(36)6-12/h4-8,10-11,18,20-22,24-28,30,32-40,42-46H,9H2,1-3H3/t10-,11-,18+,20-,21-,22-,24+,25-,26+,27+,28+,30+,32+,33-,34-/m0/s1
InChIKey
NMGVHLDIHNFGQB-OTCPXFHUSA-N
Compound name
3-[(2S,3R,4S,5R,6R)-6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

220
Patents

770.2269 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 771.23418 263.7
[M+Na]+ 793.21612 267.2
[M-H]- 769.21962 260.2
[M+NH4]+ 788.26072 265.4
[M+K]+ 809.19006 263.5
[M+H-H2O]+ 753.22416 260.7
[M+HCOO]- 815.22510 266.7
[M+CH3COO]- 829.24075 270.0
[M+Na-2H]- 791.20157 289.8
[M]+ 770.22635 273.2
[M]- 770.22745 273.2
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

patents stripe