CID 131753046

Cyanidin 3-[6''-(4-glucosylferulyl)-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]+ 1112.321476 306.7
[M+Na]+ 1134.303418 313.4
[M-H]- 1110.306924 307.8
[M+NH4]+ 1129.348023 311.1
[M+K]+ 1150.277358 308.5
[M+H-H2O]+ 1094.311460 308.3
[M+HCOO]- 1156.312401 311.2
[M+CH3COO]- 1170.328051 313.2
[M+Na-2H]- 1132.288866 338.9
[M]+ 1111.31365142 329.1
[M]- 1111.31474858 329.1
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.