CID 131752755

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

Structural Information

Molecular Formula
C40H40O23
SMILES
COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC2C(C(C(OC2OC3C(C(C(OC3OC4=CC(=C5C(=C4)OC(=CC5=O)C6=CC(=C(C(=C6)OC)O)OC)O)C(=O)O)O)O)C(=O)O)O)O
InChI
InChI=1S/C40H40O23/c1-54-21-7-14(8-22(55-2)27(21)44)5-6-25(43)60-35-31(48)29(46)34(38(52)53)62-40(35)63-36-32(49)30(47)33(37(50)51)61-39(36)58-16-11-17(41)26-18(42)13-19(59-20(26)12-16)15-9-23(56-3)28(45)24(10-15)57-4/h5-13,29-36,39-41,44-49H,1-4H3,(H,50,51)(H,52,53)/b6-5+
InChIKey
TUGAMOQNDVOVML-AATRIKPKSA-N
Compound name
5-[6-carboxy-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)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

888.19604 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 889.20332 285.1
[M+Na]+ 911.18526 288.7
[M-H]- 887.18876 286.8
[M+NH4]+ 906.22986 287.7
[M+K]+ 927.15920 280.3
[M+H-H2O]+ 871.19330 277.8
[M+HCOO]- 933.19424 288.5
[M+CH3COO]- 947.20989 291.3
[M+Na-2H]- 909.17071 310.5
[M]+ 888.19549 300.7
[M]- 888.19659 300.7
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.