CID 131752756

Tricin 7-[feruloyl-(->2)-glucuronyl-(1->2)-[glucuronyl-(1->3)]-glucuronide]

Structural Information

Molecular Formula
C45H46O28
SMILES
COC1=CC(=CC(=C1O)OC)C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)OC6C(C(C(C(O6)C(=O)O)O)O)OC(=O)/C=C/C7=CC(=C(C=C7)O)OC)O
InChI
InChI=1S/C45H46O28/c1-63-21-8-14(4-6-17(21)46)5-7-25(49)68-38-31(54)30(53)36(41(59)60)71-44(38)73-39-34(69-43-32(55)28(51)29(52)35(70-43)40(57)58)33(56)37(42(61)62)72-45(39)66-16-11-18(47)26-19(48)13-20(67-22(26)12-16)15-9-23(64-2)27(50)24(10-15)65-3/h4-13,28-39,43-47,50-56H,1-3H3,(H,57,58)(H,59,60)(H,61,62)/b7-5+
InChIKey
WGCKHCXOSWSOKS-FNORWQNLSA-N
Compound name
6-[2-carboxy-5-[6-carboxy-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-3-hydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1034.2175 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1035.2248 308.6
[M+Na]+ 1057.2067 311.1
[M-H]- 1033.2102 312.2
[M+NH4]+ 1052.2513 311.4
[M+K]+ 1073.1807 304.3
[M+H-H2O]+ 1017.2148 304.2
[M+HCOO]- 1079.2157 311.6
[M+CH3COO]- 1093.2314 313.7
[M+Na-2H]- 1055.1922 336.3
[M]+ 1034.2170 322.9
[M]- 1034.2180 322.9
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.