CID 131752754

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

Structural Information

Molecular Formula
C39H38O22
SMILES
COC1=CC(=CC(=C1O)OC)C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)OC(=O)/C=C/C6=CC(=C(C=C6)O)OC)O
InChI
InChI=1S/C39H38O22/c1-53-21-8-14(4-6-17(21)40)5-7-25(43)58-34-30(47)28(45)33(37(51)52)60-39(34)61-35-31(48)29(46)32(36(49)50)59-38(35)56-16-11-18(41)26-19(42)13-20(57-22(26)12-16)15-9-23(54-2)27(44)24(10-15)55-3/h4-13,28-35,38-41,44-48H,1-3H3,(H,49,50)(H,51,52)/b7-5+
InChIKey
JYRTYJUTHIUANS-FNORWQNLSA-N
Compound name
5-[6-carboxy-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

858.1855 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 859.19278 279.9
[M+Na]+ 881.17472 283.4
[M-H]- 857.17822 281.1
[M+NH4]+ 876.21932 282.4
[M+K]+ 897.14866 275.5
[M+H-H2O]+ 841.18276 272.0
[M+HCOO]- 903.18370 283.4
[M+CH3COO]- 917.19935 286.3
[M+Na-2H]- 879.16017 304.9
[M]+ 858.18495 295.9
[M]- 858.18605 295.9
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.