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]+ 1082.3109 301.7
[M+Na]+ 1104.2928 308.1
[M-H]- 1080.2963 302.3
[M+NH4]+ 1099.3374 306.0
[M+K]+ 1120.2668 304.0
[M+H-H2O]+ 1064.3009 302.8
[M+HCOO]- 1126.3018 306.2
[M+CH3COO]- 1140.3175 308.4
[M+Na-2H]- 1102.2783 333.6
[M]+ 1081.3031 324.5
[M]- 1081.3041 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.