PubChemLite - Neotheaflavin 3-gallate (C36H28O16)

Structural Information

Molecular Formula

SMILES

C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C4=C3C=C(C=C(C4=O)O)C5C(CC6=C(C=C(C=C6O5)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)O

InChI

InChI=1S/C36H28O16/c37-14-5-20(39)18-10-26(45)35(51-27(18)7-14)17-9-25(44)33(48)30-16(17)1-12(2-24(43)32(30)47)34-29(11-19-21(40)6-15(38)8-28(19)50-34)52-36(49)13-3-22(41)31(46)23(42)4-13/h1-9,26,29,34-35,37-42,44-46,48H,10-11H2,(H,43,47)

InChIKey

KMJPKUVSXFVQGZ-UHFFFAOYSA-N

Compound name

[5,7-dihydroxy-2-[3,4,6-trihydroxy-5-oxo-1-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)benzo[7]annulen-8-yl]-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]+	717.14504	245.6
[M+Na]+	739.12698	247.0
[M-H]-	715.13048	241.7
[M+NH4]+	734.17158	245.7
[M+K]+	755.10092	231.4
[M+H-H2O]+	699.13502	232.0
[M+HCOO]-	761.13596	247.4
[M+CH3COO]-	775.15161	251.0
[M+Na-2H]-	737.11243	264.0
[M]+	716.13721	262.4
[M]-	716.13831	262.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

717.14504

245.6

[M+Na]+

739.12698

247.0

[M-H]-

715.13048

241.7

[M+NH4]+

734.17158

245.7

[M+K]+

755.10092

231.4

[M+H-H2O]+

699.13502

232.0

[M+HCOO]-

761.13596

247.4

[M+CH3COO]-

775.15161

251.0

[M+Na-2H]-

737.11243

264.0

[M]+

716.13721

262.4

[M]-

716.13831

262.4

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

Neotheaflavin 3-gallate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe