CID 131751768

Ygm 1a

Structural Information

Molecular Formula
C49H51O26
SMILES
C1=CC(=CC=C1C(=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)O)COC(=O)/C=C/C8=CC(=C(C=C8)O)O)O)O)O)O)O)O
InChI
InChI=1S/C49H50O26/c50-16-32-36(58)39(61)42(64)47(72-32)70-30-14-23(52)13-29-24(30)15-31(44(69-29)21-5-9-26(54)28(56)12-21)71-49-45(41(63)38(60)33(74-49)17-67-35(57)10-2-19-1-8-25(53)27(55)11-19)75-48-43(65)40(62)37(59)34(73-48)18-68-46(66)20-3-6-22(51)7-4-20/h1-15,32-34,36-43,45,47-50,58-65H,16-18H2,(H5-,51,52,53,54,55,56,57,66)/p+1
InChIKey
GLMCQQPCNPVXHL-UHFFFAOYSA-O
Compound name
[6-[2-[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

1055.2668 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1056.2741 304.3
[M+Na]+ 1078.2560 306.7
[M+NH4]+ 1073.3006 307.0
[M+K]+ 1094.2300 312.0
[M-H]- 1054.2595 302.6
[M+Na-2H]- 1076.2415 330.8
[M]+ 1055.2663 306.0
[M]- 1055.2673 306.0
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