CID 157010002

Cyanidin 3-o-(6-trans-p-coumaroyl-2-o-beta-d-xylopyranosyl)-beta-d-glucopyranoside

Structural Information

Molecular Formula
C35H35O17
SMILES
C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C=C5)O)O)O)O)O[C@H]6[C@@H]([C@H]([C@H](O6)CO)O)O)O)O)O
InChI
InChI=1S/C35H34O17/c36-13-25-28(43)31(46)34(50-25)52-33-30(45)29(44)26(14-47-27(42)8-3-15-1-5-17(37)6-2-15)51-35(33)49-24-12-19-21(40)10-18(38)11-23(19)48-32(24)16-4-7-20(39)22(41)9-16/h1-12,25-26,28-31,33-36,43-46H,13-14H2,(H4-,37,38,39,40,41,42)/p+1/t25-,26-,28+,29-,30+,31-,33-,34+,35-/m1/s1
InChIKey
MKFRVEBQJPDQQX-LEHVFQNWSA-O
Compound name
[(2R,3S,4S,5R,6S)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
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 256.4
[M+Na]+ 750.17666 263.6
[M-H]- 726.18016 255.3
[M+NH4]+ 745.22126 260.5
[M+K]+ 766.15060 261.4
[M+H-H2O]+ 710.18470 248.7
[M+HCOO]- 772.18564 261.8
[M+CH3COO]- 786.20129 265.2
[M+Na-2H]- 748.16211 278.7
[M]+ 727.18689 282.8
[M]- 727.18799 282.8
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.