CID 157009785

Catechin-(4alpha->8)-gallocatechin-(4alpha->8)-gallocatechin

Structural Information

Molecular Formula
C45H38O20
SMILES
C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@H]3C([C@H](OC4=C(C(=CC(=C34)O)O)[C@H]5[C@@H]([C@H](OC6=CC(=CC(=C56)O)O)C7=CC(=C(C=C7)O)O)O)C8=CC(=C(C(=C8)O)O)O)O)O)O)C9=CC(=C(C(=C9)O)O)O)O
InChI
InChI=1S/C45H38O20/c46-16-8-21(50)31-30(9-16)63-42(13-1-2-18(47)20(49)3-13)39(61)35(31)33-23(52)12-24(53)34-36(40(62)43(65-45(33)34)15-6-27(56)38(60)28(57)7-15)32-22(51)11-19(48)17-10-29(58)41(64-44(17)32)14-4-25(54)37(59)26(55)5-14/h1-9,11-12,29,35-36,39-43,46-62H,10H2/t29-,35-,36+,39-,40?,41+,42+,43+/m0/s1
InChIKey
RBFUQMMJTXKBOG-WVKVEKBISA-N
Compound name
(2R,4R)-8-[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-2-(3,4,5-trihydroxyphenyl)-4-[(2R,3S)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-8-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

898.1956 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 899.202876 274.5
[M+Na]+ 921.184818 284.9
[M-H]- 897.188324 275.7
[M+NH4]+ 916.229423 279.8
[M+K]+ 937.158758 278.4
[M+H-H2O]+ 881.192860 270.3
[M+HCOO]- 943.193801 280.7
[M+CH3COO]- 957.209451 283.5
[M+Na-2H]- 919.170266 301.4
[M]+ 898.19505142 299.2
[M]- 898.19614858 299.2
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.