PubChemLite - Theaflavine (C29H24O12)

Structural Information

Molecular Formula

SMILES

C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC4=C(C(=C(C=C4[C@@H]5[C@@H](CC6=C(C=C(C=C6O5)O)O)O)O)O)C(=O)C(=C3)O)O

InChI

InChI=1S/C29H24O12/c30-11-3-17(32)15-8-21(36)28(40-23(15)5-11)10-1-13-14(7-20(35)27(39)25(13)26(38)19(34)2-10)29-22(37)9-16-18(33)4-12(31)6-24(16)41-29/h1-7,21-22,28-33,35-37,39H,8-9H2,(H,34,38)/t21-,22-,28-,29-/m1/s1

InChIKey

IPMYMEWFZKHGAX-ZKSIBHASSA-N

Compound name

3,4,6-trihydroxy-1,8-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-5-one

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]+	565.13408	222.7
[M+Na]+	587.11602	223.2
[M-H]-	563.11952	216.2
[M+NH4]+	582.16062	221.8
[M+K]+	603.08996	209.1
[M+H-H2O]+	547.12406	208.9
[M+HCOO]-	609.12500	224.0
[M+CH3COO]-	623.14065	228.2
[M+Na-2H]-	585.10147	239.7
[M]+	564.12625	234.8
[M]-	564.12735	234.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

565.13408

222.7

[M+Na]+

587.11602

223.2

[M-H]-

563.11952

216.2

[M+NH4]+

582.16062

221.8

[M+K]+

603.08996

209.1

[M+H-H2O]+

547.12406

208.9

[M+HCOO]-

609.12500

224.0

[M+CH3COO]-

623.14065

228.2

[M+Na-2H]-

585.10147

239.7

[M]+

564.12625

234.8

[M]-

564.12735

234.8

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

Theaflavine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe