CID 131753045

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

Structural Information

Molecular Formula
C48H57O28
SMILES
C1=CC(=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/C48H56O28/c49-13-27-32(56)36(60)40(64)45(72-27)68-20-5-1-17(2-6-20)3-8-31(55)67-16-30-35(59)39(63)44(76-47-42(66)38(62)34(58)29(15-51)74-47)48(75-30)71-26-12-21-24(69-43(26)18-4-7-22(53)23(54)9-18)10-19(52)11-25(21)70-46-41(65)37(61)33(57)28(14-50)73-46/h1-12,27-30,32-42,44-51,56-66H,13-16H2,(H2-,52,53,54)/p+1/b8-3+
InChIKey
JSIMVXMJRFINRS-FPYGCLRLSA-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-[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

1081.3036 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1082.310876 301.7
[M+Na]+ 1104.292818 308.1
[M-H]- 1080.296324 302.3
[M+NH4]+ 1099.337423 306.0
[M+K]+ 1120.266758 304.0
[M+H-H2O]+ 1064.300860 302.8
[M+HCOO]- 1126.301801 306.2
[M+CH3COO]- 1140.317451 308.4
[M+Na-2H]- 1102.278266 333.6
[M]+ 1081.30305142 324.5
[M]- 1081.30414858 324.5
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.