CID 90658035

Cyanidin o-o-[6-o-(6-o-sinapoyl-beta-d-glucosyl)-2-o-beta-d-xylosyl-beta-d-galactoside]

Structural Information

Molecular Formula
C43H48O24
SMILES
COC1=CC(=CC(=C1O)OC)/C=C/C(=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=C(OC5=CC(=O)C=C(C5=C4)O)C6=CC(=C(C=C6)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)O)O)O)O
InChI
InChI=1S/C43H48O24/c1-58-25-7-16(8-26(59-2)32(25)51)3-6-30(49)60-14-28-33(52)35(54)38(57)41(65-28)62-15-29-34(53)36(55)40(67-42-37(56)31(50)23(48)13-61-42)43(66-29)64-27-12-19-21(46)10-18(44)11-24(19)63-39(27)17-4-5-20(45)22(47)9-17/h3-12,23,28-29,31,33-38,40-43,45-48,50-57H,13-15H2,1-2H3/b6-3+/t23-,28-,29-,31+,33-,34-,35+,36+,37-,38-,40-,41-,42+,43+/m1/s1
InChIKey
JYEYPCKZPDNUJU-UXXOGYAHSA-N
Compound name
[(2R,3S,4S,5R,6R)-6-[[(2R,3S,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-oxochromen-3-yl]oxy-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

948.25354 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 949.26082 292.8
[M+Na]+ 971.24276 296.8
[M-H]- 947.24626 292.5
[M+NH4]+ 966.28736 295.2
[M+K]+ 987.21670 291.2
[M+H-H2O]+ 931.25080 288.7
[M+HCOO]- 993.25174 295.8
[M+CH3COO]- 1007.2674 298.4
[M+Na-2H]- 969.22821 319.2
[M]+ 948.25299 305.8
[M]- 948.25409 305.8
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.