CID 157009768

Cyanidin 3-o-(2-xylosyl-6""-glucosyl-galactoside)""

Structural Information

Molecular Formula
C32H39O20
SMILES
C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)OCC6[C@@H]([C@H]([C@@H](O6)O)O)O)O)O)O)O
InChI
InChI=1S/C32H38O20/c33-7-18-21(38)24(41)27(44)31(51-18)47-9-20-22(39)25(42)29(46-8-19-23(40)26(43)30(45)49-19)32(52-20)50-17-6-12-14(36)4-11(34)5-16(12)48-28(17)10-1-2-13(35)15(37)3-10/h1-6,18-27,29-33,38-45H,7-9H2,(H3-,34,35,36,37)/p+1/t18-,19?,20-,21-,22+,23+,24+,25+,26-,27-,29-,30-,31-,32-/m1/s1
InChIKey
NAGIWHJSMHJSTH-DYOFAWRSSA-O
Compound name
(2R,3R,4S,5S,6R)-2-[[(2R,3R,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4-dihydroxy-5-[[(3R,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]methoxy]oxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

743.2035 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 744.21078 257.0
[M+Na]+ 766.19272 262.3
[M-H]- 742.19622 253.7
[M+NH4]+ 761.23732 260.2
[M+K]+ 782.16666 263.9
[M+H-H2O]+ 726.20076 254.6
[M+HCOO]- 788.20170 261.4
[M+CH3COO]- 802.21735 264.9
[M+Na-2H]- 764.17817 281.1
[M]+ 743.20295 276.4
[M]- 743.20405 276.4
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.