CID 131751762

Chebi:185161

Structural Information

Molecular Formula
C45H49O25
SMILES
C1=CC(=CC=C1/C=C/C(=O)OCC2C(C(C(C(O2)OC3=C([O+]=C4C=C(C=C(C4=C3)OC5C(C(C(C(O5)COC(=O)CC(=O)O)O)O)O)O)C6=CC=C(C=C6)O)OC7C(C(C(C(O7)CO)O)O)O)O)O)O
InChI
InChI=1S/C45H48O25/c46-15-27-33(54)36(57)40(61)44(67-27)70-42-38(59)35(56)29(16-62-31(52)10-3-18-1-6-20(47)7-2-18)69-45(42)66-26-13-23-24(64-41(26)19-4-8-21(48)9-5-19)11-22(49)12-25(23)65-43-39(60)37(58)34(55)28(68-43)17-63-32(53)14-30(50)51/h1-13,27-29,33-40,42-46,54-61H,14-17H2,(H3-,47,48,49,50,51,52)/p+1
InChIKey
MEMCAMOQDXSLTL-UHFFFAOYSA-O
Compound name
3-[[6-[3-[4,5-dihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7-hydroxy-2-(4-hydroxyphenyl)chromenylium-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

989.2563 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 990.26358 294.2
[M+Na]+ 1012.2455 298.8
[M-H]- 988.24902 295.0
[M+NH4]+ 1007.2901 297.8
[M+K]+ 1028.2195 293.4
[M+H-H2O]+ 972.25356 289.8
[M+HCOO]- 1034.2545 298.3
[M+CH3COO]- 1048.2702 300.8
[M+Na-2H]- 1010.2310 323.6
[M]+ 989.25575 319.8
[M]- 989.25685 319.8
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.