CID 21579191

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

Structural Information

Molecular Formula
C36H33O16
SMILES
C1=CC(=CC=C1C2=C(C=C3C(=CC(=C(C3=[O+]2)[C@H]4[C@H]([C@H](OC5=CC(=CC(=C45)O)O)C6=CC(=C(C=C6)O)O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O
InChI
InChI=1S/C36H32O16/c37-12-25-29(45)31(47)32(48)36(51-25)50-24-10-17-19(41)11-22(44)27(35(17)52-33(24)13-1-4-15(38)5-2-13)28-26-21(43)8-16(39)9-23(26)49-34(30(28)46)14-3-6-18(40)20(42)7-14/h1-11,25,28-32,34,36-37,45-48H,12H2,(H6-,38,39,40,41,42,43,44)/p+1/t25-,28+,29-,30-,31+,32-,34-,36-/m1/s1
InChIKey
GYFCZBFMXPYBAY-KRNRNQEZSA-O
Compound name
(2R,3R,4S)-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-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

721.1769 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 722.18418 249.6
[M+Na]+ 744.16612 251.6
[M+NH4]+ 739.21072 250.9
[M+K]+ 760.14006 258.1
[M-H]- 720.16962 245.5
[M+Na-2H]- 742.15157 270.4
[M]+ 721.17635 249.2
[M]- 721.17745 249.2
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.