PubChemLite - Thalassiolin b (C22H22O14S)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)OS(=O)(=O)O)O)O

InChI

InChI=1S/C22H22O14S/c1-32-15-4-9(2-3-11(15)24)14-7-13(26)18-12(25)5-10(6-16(18)34-14)33-22-21(36-37(29,30)31)20(28)19(27)17(8-23)35-22/h2-7,17,19-25,27-28H,8H2,1H3,(H,29,30,31)/t17-,19-,20+,21-,22-/m1/s1

InChIKey

UKJYXZRYJZSCBM-MIUGBVLSSA-N

Compound name

[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-3-yl] hydrogen sulfate

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]+	543.08028	213.0
[M+Na]+	565.06222	217.2
[M-H]-	541.06572	217.4
[M+NH4]+	560.10682	211.9
[M+K]+	581.03616	219.7
[M+H-H2O]+	525.07026	203.8
[M+HCOO]-	587.07120	216.4
[M+CH3COO]-	601.08685	239.3
[M+Na-2H]-	563.04767	242.4
[M]+	542.07245	221.1
[M]-	542.07355	221.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

543.08028

213.0

[M+Na]+

565.06222

217.2

[M-H]-

541.06572

217.4

[M+NH4]+

560.10682

211.9

[M+K]+

581.03616

219.7

[M+H-H2O]+

525.07026

203.8

[M+HCOO]-

587.07120

216.4

[M+CH3COO]-

601.08685

239.3

[M+Na-2H]-

563.04767

242.4

[M]+

542.07245

221.1

[M]-

542.07355

221.1

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

Thalassiolin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe