CID 131752761

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

Structural Information

Molecular Formula
C44H44O27
SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)OC2C(C(C(OC2OC3C(C(C(OC3OC4C(C(OC(C4O)OC5=CC(=C6C(=C5)OC(=CC6=O)C7=CC(=C(C=C7)O)OC)O)C(=O)O)O)C(=O)O)O)O)C(=O)O)O)O)O
InChI
InChI=1S/C44H44O27/c1-62-22-9-14(3-6-17(22)45)4-8-25(49)66-37-29(52)27(50)34(39(56)57)69-43(37)71-38-30(53)28(51)35(40(58)59)70-44(38)67-33-31(54)36(41(60)61)68-42(32(33)55)64-16-11-19(47)26-20(48)13-21(65-24(26)12-16)15-5-7-18(46)23(10-15)63-2/h3-13,27-38,42-47,50-55H,1-2H3,(H,56,57)(H,58,59)(H,60,61)/b8-4+
InChIKey
LTLVGBOSZMAIHB-XBXARRHUSA-N
Compound name
6-[2-carboxy-3,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-4-yl]oxy-5-[6-carboxy-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1004.207 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1005.2143 303.5
[M+Na]+ 1027.1962 305.8
[M-H]- 1003.1997 306.5
[M+NH4]+ 1022.2408 306.1
[M+K]+ 1043.1702 299.6
[M+H-H2O]+ 987.20426 298.4
[M+HCOO]- 1049.2052 306.4
[M+CH3COO]- 1063.2209 308.7
[M+Na-2H]- 1025.1817 330.8
[M]+ 1004.2065 318.2
[M]- 1004.2075 318.2
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.