CID 131751764

Ygm 5a

Structural Information

Molecular Formula
C50H53O26
SMILES
COC1=C(C=CC(=C1)C2=C(C=C3C(=CC(=CC3=[O+]2)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)COC(=O)/C=C/C6=CC(=C(C=C6)O)O)O)O)OC7C(C(C(C(O7)COC(=O)C8=CC=C(C=C8)O)O)O)O)O
InChI
InChI=1S/C50H52O26/c1-67-31-13-22(6-10-27(31)55)45-32(16-25-29(70-45)14-24(53)15-30(25)71-48-43(64)40(61)37(58)33(17-51)73-48)72-50-46(42(63)39(60)34(75-50)18-68-36(57)11-3-20-2-9-26(54)28(56)12-20)76-49-44(65)41(62)38(59)35(74-49)19-69-47(66)21-4-7-23(52)8-5-21/h2-16,33-35,37-44,46,48-51,58-65H,17-19H2,1H3,(H4-,52,53,54,55,56,57,66)/p+1
InChIKey
DYZALFMOLIKHGK-UHFFFAOYSA-O
Compound name
[6-[6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-4,5-dihydroxy-2-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1069.2825 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1070.2898 303.7
[M+Na]+ 1092.2717 311.1
[M-H]- 1068.2752 305.9
[M+NH4]+ 1087.3163 308.5
[M+K]+ 1108.2457 303.9
[M+H-H2O]+ 1052.2798 300.1
[M+HCOO]- 1114.2807 308.8
[M+CH3COO]- 1128.2964 310.9
[M+Na-2H]- 1090.2572 334.1
[M]+ 1069.2820 332.4
[M]- 1069.2830 332.4
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