CID 157009817

Epiafzelechin-(4alpha->8)-pelargonidin 3'-glucoside

Structural Information

Molecular Formula
C36H33O15
SMILES
C1=CC(=CC=C1[C@@H]2[C@@H](C(C3=C(C=C(C=C3O2)O)O)C4=C(C=C(C5=CC(=C([O+]=C54)C6=CC=C(C=C6)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)O
InChI
InChI=1S/C36H32O15/c37-13-25-29(44)31(46)32(47)36(50-25)49-24-11-19-20(41)12-22(43)27(35(19)51-33(24)14-1-5-16(38)6-2-14)28-26-21(42)9-18(40)10-23(26)48-34(30(28)45)15-3-7-17(39)8-4-15/h1-12,25,28-32,34,36-37,44-47H,13H2,(H5-,38,39,40,41,42,43)/p+1/t25-,28?,29-,30-,31+,32-,34-,36-/m1/s1
InChIKey
UCHHYHHTRCIREP-HDRWLXGWSA-O
Compound name
(2R,3R)-4-[5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-8-yl]-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

705.18195 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 706.18923 248.4
[M+Na]+ 728.17117 257.6
[M-H]- 704.17467 246.0
[M+NH4]+ 723.21577 253.1
[M+K]+ 744.14511 251.8
[M+H-H2O]+ 688.17921 242.0
[M+HCOO]- 750.18015 254.6
[M+CH3COO]- 764.19580 258.2
[M+Na-2H]- 726.15662 274.5
[M]+ 705.18140 279.9
[M]- 705.18250 279.9
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.