PubChemLite - 8-c-ascorbylepigallocatechin 3-gallate (C28H24O17)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	633.10868	235.1
[M+Na]+	655.09062	239.5
[M-H]-	631.09412	235.3
[M+NH4]+	650.13522	238.1
[M+K]+	671.06456	242.4
[M+H-H2O]+	615.09866	228.1
[M+HCOO]-	677.09960	239.8
[M+CH3COO]-	691.11525	243.7
[M+Na-2H]-	653.07607	251.0
[M]+	632.10085	246.9
[M]-	632.10195	246.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

633.10868

235.1

[M+Na]+

655.09062

239.5

[M-H]-

631.09412

235.3

[M+NH4]+

650.13522

238.1

[M+K]+

671.06456

242.4

[M+H-H2O]+

615.09866

228.1

[M+HCOO]-

677.09960

239.8

[M+CH3COO]-

691.11525

243.7

[M+Na-2H]-

653.07607

251.0

[M]+

632.10085

246.9

[M]-

632.10195

246.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

8-c-ascorbylepigallocatechin 3-gallate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe