CID 131751765

Ygm 4b

Structural Information

Molecular Formula
C52H55O27
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)/C=C/C8=CC(=C(C=C8)O)O)O)O)O)O
InChI
InChI=1S/C52H54O27/c1-70-33-14-23(6-9-28(33)57)48-34(17-25-31(73-48)15-24(54)16-32(25)74-50-46(68)43(65)40(62)35(18-53)76-50)75-52-49(45(67)42(64)37(78-52)20-72-39(61)11-5-22-3-8-27(56)30(59)13-22)79-51-47(69)44(66)41(63)36(77-51)19-71-38(60)10-4-21-2-7-26(55)29(58)12-21/h2-17,35-37,40-47,49-53,62-69H,18-20H2,1H3,(H5-,54,55,56,57,58,59,60,61)/p+1
InChIKey
JKWOUUZKKXXXBN-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 (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1111.2931 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1112.3004 308.3
[M+Na]+ 1134.2823 315.8
[M-H]- 1110.2858 311.0
[M+NH4]+ 1129.3269 313.2
[M+K]+ 1150.2563 308.3
[M+H-H2O]+ 1094.2904 305.1
[M+HCOO]- 1156.2913 313.3
[M+CH3COO]- 1170.3070 315.3
[M+Na-2H]- 1132.2678 339.2
[M]+ 1111.2926 336.0
[M]- 1111.2936 336.0
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

No patent data available for this compound.