CID 157009735

Quercetin 3-o-xylosyl-rutinoside

Structural Information

Molecular Formula
C32H38O20
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O[C@H]6[C@@H]([C@H]([C@H](O6)CO)O)O)O
InChI
InChI=1S/C32H38O20/c1-9-19(38)28(51-31-24(43)20(39)16(7-33)49-31)26(45)30(47-9)46-8-17-21(40)23(42)25(44)32(50-17)52-29-22(41)18-14(37)5-11(34)6-15(18)48-27(29)10-2-3-12(35)13(36)4-10/h2-6,9,16-17,19-21,23-26,28,30-40,42-45H,7-8H2,1H3/t9-,16+,17+,19-,20-,21+,23-,24+,25+,26+,28+,30+,31-,32-/m0/s1
InChIKey
OTJNWGOABNCTOZ-JKVIJXOGSA-N
Compound name
3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6S)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

742.1956 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 743.202876 259.0
[M+Na]+ 765.184818 262.5
[M-H]- 741.188324 256.5
[M+NH4]+ 760.229423 261.0
[M+K]+ 781.158758 263.8
[M+H-H2O]+ 725.192860 255.6
[M+HCOO]- 787.193801 262.3
[M+CH3COO]- 801.209451 265.7
[M+Na-2H]- 763.170266 281.0
[M]+ 742.19505142 267.0
[M]- 742.19614858 267.0
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.