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 256.0
[M+Na]+ 750.19778 261.5
[M-H]- 726.20128 252.7
[M+NH4]+ 745.24238 259.2
[M+K]+ 766.17172 262.6
[M+H-H2O]+ 710.20582 253.3
[M+HCOO]- 772.20676 260.6
[M+CH3COO]- 786.22241 264.0
[M+Na-2H]- 748.18323 280.1
[M]+ 727.20801 276.3
[M]- 727.20911 276.3
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.