PubChemLite - Tagetiin (C21H20O13)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C=C(C(=C3O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O

InChI

InChI=1S/C21H20O13/c22-5-11-14(27)17(30)18(31)21(33-11)34-20-16(29)12-10(4-9(25)13(26)15(12)28)32-19(20)6-1-2-7(23)8(24)3-6/h1-4,11,14,17-18,21-28,30-31H,5H2/t11-,14-,17+,18-,21+/m1/s1

InChIKey

YUANNBKEZDNSIV-CZTZGLBASA-N

Compound name

2-(3,4-dihydroxyphenyl)-5,6,7-trihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-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]+	481.09768	208.2
[M+Na]+	503.07962	216.2
[M-H]-	479.08312	210.4
[M+NH4]+	498.12422	208.2
[M+K]+	519.05356	215.6
[M+H-H2O]+	463.08766	198.7
[M+HCOO]-	525.08860	215.3
[M+CH3COO]-	539.10425	229.8
[M+Na-2H]-	501.06507	232.6
[M]+	480.08985	220.3
[M]-	480.09095	220.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.09768

208.2

[M+Na]+

503.07962

216.2

[M-H]-

479.08312

210.4

[M+NH4]+

498.12422

208.2

[M+K]+

519.05356

215.6

[M+H-H2O]+

463.08766

198.7

[M+HCOO]-

525.08860

215.3

[M+CH3COO]-

539.10425

229.8

[M+Na-2H]-

501.06507

232.6

[M]+

480.08985

220.3

[M]-

480.09095

220.3

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

Tagetiin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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