CID 131753048

Cyanidin 3-(6-feruloyl-2'-sinapoylsophoroside) 5-glucoside

Structural Information

Molecular Formula
C54H59O28
SMILES
COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC2C(C(C(OC2OC3C(C(C(OC3OC4=C([O+]=C5C=C(C=C(C5=C4)OC6C(C(C(C(O6)CO)O)O)O)O)C7=CC(=C(C=C7)O)O)COC(=O)/C=C/C8=CC(=C(C=C8)O)OC)O)O)CO)O)O
InChI
InChI=1S/C54H58O28/c1-71-32-12-22(4-8-28(32)59)5-10-39(61)74-21-38-44(66)47(69)51(82-54-50(46(68)43(65)37(20-56)79-54)81-40(62)11-6-23-13-33(72-2)41(63)34(14-23)73-3)53(80-38)77-35-18-26-30(75-49(35)24-7-9-27(58)29(60)15-24)16-25(57)17-31(26)76-52-48(70)45(67)42(64)36(19-55)78-52/h4-18,36-38,42-48,50-56,64-70H,19-21H2,1-3H3,(H4-,57,58,59,60,61,62,63)/p+1
InChIKey
YDZFANGJNKDDKY-UHFFFAOYSA-O
Compound name
[5-[4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

2
Patents

1155.3193 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1156.3266 316.9
[M+Na]+ 1178.3085 324.6
[M-H]- 1154.3120 320.2
[M+NH4]+ 1173.3531 321.9
[M+K]+ 1194.2825 315.9
[M+H-H2O]+ 1138.3166 314.2
[M+HCOO]- 1200.3175 321.8
[M+CH3COO]- 1214.3332 323.6
[M+Na-2H]- 1176.2940 348.0
[M]+ 1155.3188 344.4
[M]- 1155.3198 344.4
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.