CID 14520973

8-c-ascorbylepigallocatechin 3-gallate

Structural Information

Molecular Formula
C28H24O17
SMILES
C1C(C(OC2=C1C(=CC3=C2C4(C(=O)OC(C4(O3)O)C(CO)O)O)O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O
InChI
InChI=1S/C28H24O17/c29-7-16(35)24-28(41)27(40,26(39)44-24)19-17(45-28)6-11(30)10-5-18(42-25(38)9-3-14(33)21(37)15(34)4-9)22(43-23(10)19)8-1-12(31)20(36)13(32)2-8/h1-4,6,16,18,22,24,29-37,40-41H,5,7H2
InChIKey
DKFWYWRZDCPNOB-UHFFFAOYSA-N
Compound name
[13-(1,2-dihydroxyethyl)-8,12,16-trihydroxy-15-oxo-4-(3,4,5-trihydroxyphenyl)-3,11,14-trioxatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),8-trien-5-yl] 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

17
Patents

632.1014 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 633.10868 231.1
[M+Na]+ 655.09062 232.8
[M+NH4]+ 650.13522 232.0
[M+K]+ 671.06456 238.3
[M-H]- 631.09412 226.0
[M+Na-2H]- 653.07607 244.1
[M]+ 632.10085 230.1
[M]- 632.10195 230.1
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