PubChemLite - Theacitrin a (C37H28O18)

Structural Information

Molecular Formula

SMILES

C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=O)C4(C3C5(C=C(C(=O)C(=C5C4=O)O)O)C6C(CC7=C(C=C(C=C7O6)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O)O)O

InChI

InChI=1S/C37H28O18/c38-12-3-17(40)14-7-21(44)31(53-23(14)5-12)16-9-26(46)37(52)32(16)36(10-22(45)29(48)30(49)27(36)33(37)50)34-25(8-15-18(41)4-13(39)6-24(15)54-34)55-35(51)11-1-19(42)28(47)20(43)2-11/h1-6,9-10,21,25,31-32,34,38-45,47,49,52H,7-8H2

InChIKey

WCQMIZTZMRUYPY-UHFFFAOYSA-N

Compound name

[2-[3a,5,7-trihydroxy-3,4,6-trioxo-1-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)-8bH-cyclopenta[a]inden-8a-yl]-5,7-dihydroxy-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]+	761.13484	255.9
[M+Na]+	783.11678	258.0
[M+NH4]+	778.16138	257.5
[M+K]+	799.09072	264.1
[M-H]-	759.12028	252.4
[M+Na-2H]-	781.10223	270.6
[M]+	760.12701	255.9
[M]-	760.12811	255.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

761.13484

255.9

[M+Na]+

783.11678

258.0

[M+NH4]+

778.16138

257.5

[M+K]+

799.09072

264.1

[M-H]-

759.12028

252.4

[M+Na-2H]-

781.10223

270.6

[M]+

760.12701

255.9

[M]-

760.12811

255.9

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

Theacitrin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe