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]+ 949.260816 292.8
[M+Na]+ 971.242758 296.8
[M-H]- 947.246264 292.5
[M+NH4]+ 966.287363 295.2
[M+K]+ 987.216698 291.2
[M+H-H2O]+ 931.250800 288.7
[M+HCOO]- 993.251741 295.8
[M+CH3COO]- 1007.267391 298.4
[M+Na-2H]- 969.228206 319.2
[M]+ 948.25299142 305.8
[M]- 948.25408858 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.