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 289.9
[M+Na]+ 972.25057 296.5
[M-H]- 948.25407 290.5
[M+NH4]+ 967.29517 294.2
[M+K]+ 988.22451 294.4
[M+H-H2O]+ 932.25861 287.3
[M+HCOO]- 994.25955 294.7
[M+CH3COO]- 1008.2752 297.3
[M+Na-2H]- 970.23602 315.9
[M]+ 949.26080 314.1
[M]- 949.26190 314.1
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.