CID 21636071

Procyanidin b3 7-glucoside

Structural Information

Molecular Formula
C36H36O17
SMILES
C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@H]3[C@@H]([C@H](OC4=CC(=CC(=C34)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=CC(=C(C=C6)O)O)O)O)O)C7=CC(=C(C=C7)O)O)O
InChI
InChI=1S/C36H36O17/c37-11-25-29(46)31(48)32(49)36(52-25)50-14-7-21(43)26-24(8-14)51-34(13-2-4-17(39)20(42)6-13)30(47)28(26)27-22(44)10-18(40)15-9-23(45)33(53-35(15)27)12-1-3-16(38)19(41)5-12/h1-8,10,23,25,28-34,36-49H,9,11H2/t23-,25+,28-,29+,30-,31-,32+,33+,34+,36+/m0/s1
InChIKey
JQKHCULJNVYRGT-XOLODHEFSA-N
Compound name
(2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

740.19525 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 741.20253 254.3
[M+Na]+ 763.18447 260.6
[M-H]- 739.18797 251.6
[M+NH4]+ 758.22907 257.2
[M+K]+ 779.15841 256.6
[M+H-H2O]+ 723.19251 247.9
[M+HCOO]- 785.19345 258.6
[M+CH3COO]- 799.20910 262.1
[M+Na-2H]- 761.16992 279.3
[M]+ 740.19470 270.6
[M]- 740.19580 270.6
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.