Structural Information

Molecular Formula
C53H57O27
SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)OCC2C(C(C(C(O2)OC3C(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)OC)COC(=O)/C=C/C8=CC(=C(C=C8)O)O)O)O)O)O)O)O
InChI
InChI=1S/C53H56O27/c1-70-33-14-23(4-9-28(33)57)6-12-40(61)72-20-37-42(63)45(66)48(69)52(78-37)80-50-46(67)43(64)38(21-73-39(60)11-5-22-3-8-27(56)30(59)13-22)79-53(50)76-35-18-26-31(74-49(35)24-7-10-29(58)34(15-24)71-2)16-25(55)17-32(26)75-51-47(68)44(65)41(62)36(19-54)77-51/h3-18,36-38,41-48,50-54,62-69H,19-21H2,1-2H3,(H4-,55,56,57,58,59,60,61)/p+1
InChIKey
TYNMGCKPAANSRA-UHFFFAOYSA-O
Compound name
[3,4-dihydroxy-6-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-5-[3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

1125.3087 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1126.3160 312.0
[M+Na]+ 1148.2979 319.5
[M-H]- 1124.3014 314.8
[M+NH4]+ 1143.3425 316.9
[M+K]+ 1164.2719 311.4
[M+H-H2O]+ 1108.3060 308.7
[M+HCOO]- 1170.3069 316.9
[M+CH3COO]- 1184.3226 318.8
[M+Na-2H]- 1146.2834 342.8
[M]+ 1125.3082 340.0
[M]- 1125.3092 340.0
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

patents stripe