CID 3001587

8-c-ascorbyl(-)-epigallocatechin

Structural Information

Molecular Formula
C21H20O13
SMILES
C1[C@H]([C@H](OC2=C1C(=CC3=C2[C@]4(C(=O)O[C@@H](C4(O3)O)[C@H](CO)O)O)O)C5=CC(=C(C(=C5)O)O)O)O
InChI
InChI=1S/C21H20O13/c22-5-12(27)18-21(31)20(30,19(29)33-18)14-13(34-21)4-8(23)7-3-11(26)16(32-17(7)14)6-1-9(24)15(28)10(25)2-6/h1-2,4,11-12,16,18,22-28,30-31H,3,5H2/t11-,12+,16-,18-,20-,21?/m1/s1
InChIKey
FBMXVHWJNBPPCF-GQPMRGMCSA-N
Compound name
(4R,5R,13R,16S)-13-[(1S)-1,2-dihydroxyethyl]-5,8,12,16-tetrahydroxy-4-(3,4,5-trihydroxyphenyl)-3,11,14-trioxatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),8-trien-15-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

480.0904 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.09768 208.9
[M+Na]+ 503.07962 212.4
[M-H]- 479.08312 206.5
[M+NH4]+ 498.12422 210.9
[M+K]+ 519.05356 217.1
[M+H-H2O]+ 463.08766 202.0
[M+HCOO]- 525.08860 213.3
[M+CH3COO]- 539.10425 217.9
[M+Na-2H]- 501.06507 223.3
[M]+ 480.08985 215.3
[M]- 480.09095 215.3
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.