PubChemLite - Epigallocatechin 5,3',5'-trimethyl ether 3-o-gallate (C25H24O11)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1O)OC)[C@@H]2[C@@H](CC3=C(O2)C=C(C=C3OC)O)OC(=O)C4=CC(=C(C(=C4)O)O)O

InChI

InChI=1S/C25H24O11/c1-32-17-8-13(26)9-18-14(17)10-21(36-25(31)12-4-15(27)22(29)16(28)5-12)24(35-18)11-6-19(33-2)23(30)20(7-11)34-3/h4-9,21,24,26-30H,10H2,1-3H3/t21-,24-/m1/s1

InChIKey

SMSODIBAMOCYJH-ZJSXRUAMSA-N

Compound name

[(2R,3R)-7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-methoxy-3,4-dihydro-2H-chromen-3-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]+	501.13915	214.0
[M+Na]+	523.12109	219.8
[M-H]-	499.12459	219.8
[M+NH4]+	518.16569	216.8
[M+K]+	539.09503	220.6
[M+H-H2O]+	483.12913	203.7
[M+HCOO]-	545.13007	224.3
[M+CH3COO]-	559.14572	237.3
[M+Na-2H]-	521.10654	211.8
[M]+	500.13132	220.2
[M]-	500.13242	220.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.13915

214.0

[M+Na]+

523.12109

219.8

[M-H]-

499.12459

219.8

[M+NH4]+

518.16569

216.8

[M+K]+

539.09503

220.6

[M+H-H2O]+

483.12913

203.7

[M+HCOO]-

545.13007

224.3

[M+CH3COO]-

559.14572

237.3

[M+Na-2H]-

521.10654

211.8

[M]+

500.13132

220.2

[M]-

500.13242

220.2

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

Epigallocatechin 5,3',5'-trimethyl ether 3-o-gallate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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