CID 131753089

3-o-[b-d-xylopyranosyl-(1->2)-(4-hydroxycinnamoyl)-(->6)-b-d-glucopyranoside](e)-

Structural Information

Molecular Formula
C35H35O17
SMILES
C1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C=C5)O)O)O)O)COC(=O)/C=C/C6=CC=C(C=C6)O)O)O)O)O)O
InChI
InChI=1S/C35H34O17/c36-17-5-1-15(2-6-17)3-8-27(42)47-14-26-29(44)30(45)33(52-34-31(46)28(43)23(41)13-48-34)35(51-26)50-25-12-19-21(39)10-18(37)11-24(19)49-32(25)16-4-7-20(38)22(40)9-16/h1-12,23,26,28-31,33-35,41,43-46H,13-14H2,(H4-,36,37,38,39,40,42)/p+1
InChIKey
KMIJRKZNTFVLAI-UHFFFAOYSA-O
Compound name
[6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

727.18744 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 728.19472 254.3
[M+Na]+ 750.17666 260.8
[M-H]- 726.18016 251.8
[M+NH4]+ 745.22126 257.8
[M+K]+ 766.15060 255.1
[M+H-H2O]+ 710.18470 246.7
[M+HCOO]- 772.18564 259.2
[M+CH3COO]- 786.20129 262.7
[M+Na-2H]- 748.16211 280.1
[M]+ 727.18689 281.0
[M]- 727.18799 281.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.