CID 131752348

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

Structural Information

Molecular Formula
C45H38O19
SMILES
C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=C(C(=CC(=C34)O)O)C5C(C(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
InChI
InChI=1S/C45H38O19/c46-17-9-24(52)32-31(10-17)62-42(15-2-4-20(48)23(51)6-15)39(60)36(32)34-26(54)13-27(55)35-37(40(61)43(64-45(34)35)16-7-28(56)38(59)29(57)8-16)33-25(53)12-21(49)18-11-30(58)41(63-44(18)33)14-1-3-19(47)22(50)5-14/h1-10,12-13,30,36-37,39-43,46-61H,11H2
InChIKey
IHBGHNWUFNXKJX-UHFFFAOYSA-N
Compound name
8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-4-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

882.20074 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 883.20802 279.5
[M+Na]+ 905.18996 282.0
[M+NH4]+ 900.23456 281.7
[M+K]+ 921.16390 288.6
[M-H]- 881.19346 277.4
[M+Na-2H]- 903.17541 302.2
[M]+ 882.20019 280.4
[M]- 882.20129 280.4
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

patents stripe