CID 131751763

3-o-[b-d-glucopyranosyl-(1->2)-[4-hydroxy-3-methoxycinnamoyl-(->6)]-b-d-glucopyranoside](e-), 5-o-(6-o-malonyl-b-d-glucopyranoside)

Structural Information

Molecular Formula
C46H51O26
SMILES
COC1=C(C=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/C46H50O26/c1-63-26-10-18(2-8-23(26)50)3-9-32(53)64-16-30-36(57)39(60)43(72-45-41(62)37(58)34(55)28(15-47)69-45)46(71-30)68-27-13-22-24(66-42(27)19-4-6-20(48)7-5-19)11-21(49)12-25(22)67-44-40(61)38(59)35(56)29(70-44)17-65-33(54)14-31(51)52/h2-13,28-30,34-41,43-47,55-62H,14-17H2,1H3,(H3-,48,49,50,51,52,53)/p+1
InChIKey
XGPCPGROCKPKCA-UHFFFAOYSA-O
Compound name
3-[[6-[3-[4,5-dihydroxy-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)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

1019.26685 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1020.2741 299.2
[M+Na]+ 1042.2561 301.3
[M+NH4]+ 1037.3007 301.6
[M+K]+ 1058.2300 306.7
[M-H]- 1018.2596 296.8
[M+Na-2H]- 1040.2415 325.9
[M]+ 1019.2663 300.5
[M]- 1019.2674 300.5
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.