CID 157009998

Cyanidin 3-xylosyl-rutinoside

Structural Information

Molecular Formula
C32H39O19
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=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O)O[C@H]6[C@@H]([C@H]([C@H](O6)CO)O)O
InChI
InChI=1S/C32H38O19/c1-10-28(51-32-25(42)21(38)19(8-33)49-32)24(41)27(44)30(46-10)45-9-20-22(39)23(40)26(43)31(50-20)48-18-7-13-15(36)5-12(34)6-17(13)47-29(18)11-2-3-14(35)16(37)4-11/h2-7,10,19-28,30-33,38-44H,8-9H2,1H3,(H3-,34,35,36,37)/p+1/t10-,19+,20+,21-,22+,23-,24-,25+,26+,27+,28-,30+,31+,32-/m0/s1
InChIKey
PXIVKEXGRLABLR-VKXNBMMTSA-O
Compound name
(2R,3S,4S,5R,6S)-2-[[(2R,3R,4S,5R,6S)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxymethyl]-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxyoxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

727.20856 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 728.21584 249.8
[M+Na]+ 750.19778 251.0
[M+NH4]+ 745.24238 250.3
[M+K]+ 766.17172 257.5
[M-H]- 726.20128 244.3
[M+Na-2H]- 748.18323 267.9
[M]+ 727.20801 248.6
[M]- 727.20911 248.6
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.