CID 157010042

Cyanidin 3-(sinapoyl-xylosyl-glucosyl)-galactoside

Structural Information

Molecular Formula
C43H49O24
SMILES
COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC[C@@H]2[C@@H]([C@H]([C@@H](O2)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC[C@@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)OC5=CC6=C(C=C(C=C6[O+]=C5C7=CC(=C(C=C7)O)O)O)O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C43H48O24/c1-58-24-7-16(8-25(59-2)31(24)49)3-6-30(48)60-13-27-34(52)37(55)41(65-27)61-14-28-32(50)35(53)38(56)42(66-28)62-15-29-33(51)36(54)39(57)43(67-29)64-26-12-19-21(46)10-18(44)11-23(19)63-40(26)17-4-5-20(45)22(47)9-17/h3-12,27-29,32-39,41-43,50-57H,13-15H2,1-2H3,(H4-,44,45,46,47,48,49)/p+1/t27-,28-,29-,32-,33+,34+,35+,36+,37-,38-,39-,41-,42-,43-/m1/s1
InChIKey
LMVOIAASLVOPSW-BFROKHPDSA-O
Compound name
[(2R,3R,4R,5R)-5-[[(2R,3S,4S,5R,6R)-6-[[(2R,3R,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4-dihydroxyoxolan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

949.26135 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 950.26863 287.9
[M+Na]+ 972.25057 290.0
[M+NH4]+ 967.29517 289.7
[M+K]+ 988.22451 295.4
[M-H]- 948.25407 284.6
[M+Na-2H]- 970.23602 309.4
[M]+ 949.26080 288.4
[M]- 949.26190 288.4
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.