CID 157009770

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

Structural Information

Molecular Formula
C39H43O22
SMILES
C1=CC(=CC=C1C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC[C@@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)OC4=CC5=C(C=C(C=C5[O+]=C4C6=CC(=C(C=C6)O)O)O)O)OCC7[C@@H]([C@H]([C@@H](O7)O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C39H42O22/c40-16-4-1-14(2-5-16)36(52)55-12-25-27(45)30(48)33(51)38(60-25)56-13-26-28(46)31(49)35(54-11-24-29(47)32(50)37(53)58-24)39(61-26)59-23-10-18-20(43)8-17(41)9-22(18)57-34(23)15-3-6-19(42)21(44)7-15/h1-10,24-33,35,37-39,45-51,53H,11-13H2,(H4-,40,41,42,43,44,52)/p+1/t24?,25-,26-,27-,28+,29+,30+,31+,32-,33-,35-,37-,38-,39-/m1/s1
InChIKey
WHBJXPQTZNEYPW-QQEQYYRMSA-O
Compound name
[(2R,3S,4S,5R,6R)-6-[[(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]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

863.2246 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 864.231876 276.5
[M+Na]+ 886.213818 282.9
[M-H]- 862.217324 276.0
[M+NH4]+ 881.258423 280.6
[M+K]+ 902.187758 282.3
[M+H-H2O]+ 846.221860 272.8
[M+HCOO]- 908.222801 281.4
[M+CH3COO]- 922.238451 284.3
[M+Na-2H]- 884.199266 301.6
[M]+ 863.22405142 301.4
[M]- 863.22514858 301.4
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.