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]+ 899.20288 274.5
[M+Na]+ 921.18482 284.9
[M-H]- 897.18832 275.7
[M+NH4]+ 916.22942 279.8
[M+K]+ 937.15876 278.4
[M+H-H2O]+ 881.19286 270.3
[M+HCOO]- 943.19380 280.7
[M+CH3COO]- 957.20945 283.5
[M+Na-2H]- 919.17027 301.4
[M]+ 898.19505 299.2
[M]- 898.19615 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.