CID 131753046

Cyanidin 3-[6-(4-glucosylferuloyl)sophoroside] 5-glucoside

Structural Information

Molecular Formula
C49H59O29
SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)OCC2C(C(C(C(O2)OC3=C([O+]=C4C=C(C=C(C4=C3)OC5C(C(C(C(O5)CO)O)O)O)O)C6=CC(=C(C=C6)O)O)OC7C(C(C(C(O7)CO)O)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O
InChI
InChI=1S/C49H58O29/c1-68-26-8-17(2-6-23(26)71-46-41(65)37(61)33(57)28(13-50)74-46)3-7-32(56)69-16-31-36(60)40(64)45(78-48-43(67)39(63)35(59)30(15-52)76-48)49(77-31)73-27-12-20-24(70-44(27)18-4-5-21(54)22(55)9-18)10-19(53)11-25(20)72-47-42(66)38(62)34(58)29(14-51)75-47/h2-12,28-31,33-43,45-52,57-67H,13-16H2,1H3,(H2-,53,54,55)/p+1/b7-3+
InChIKey
DYGVXLHJKPMICV-XVNBXDOJSA-O
Compound name
[6-[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (E)-3-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1111.3142 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1112.3215 310.7
[M+Na]+ 1134.3034 312.1
[M+NH4]+ 1129.3480 312.7
[M+K]+ 1150.2774 317.6
[M-H]- 1110.3069 308.3
[M+Na-2H]- 1132.2889 337.2
[M]+ 1111.3137 311.8
[M]- 1111.3147 311.8
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.