PubChemLite - Thalassiolin c (C21H20O13S)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C2=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/C21H20O13S/c22-8-16-18(26)19(27)20(34-35(28,29)30)21(33-16)31-11-5-12(24)17-13(25)7-14(32-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-27H,8H2,(H,28,29,30)/t16-,18-,19+,20-,21-/m1/s1

InChIKey

JVXAACCAUUVSMP-QNDFHXLGSA-N

Compound name

[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-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]+	513.06972	206.6
[M+Na]+	535.05166	211.3
[M-H]-	511.05516	211.0
[M+NH4]+	530.09626	206.7
[M+K]+	551.02560	212.6
[M+H-H2O]+	495.05970	197.9
[M+HCOO]-	557.06064	210.4
[M+CH3COO]-	571.07629	232.2
[M+Na-2H]-	533.03711	209.7
[M]+	512.06189	212.7
[M]-	512.06299	212.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.06972

206.6

[M+Na]+

535.05166

211.3

[M-H]-

511.05516

211.0

[M+NH4]+

530.09626

206.7

[M+K]+

551.02560

212.6

[M+H-H2O]+

495.05970

197.9

[M+HCOO]-

557.06064

210.4

[M+CH3COO]-

571.07629

232.2

[M+Na-2H]-

533.03711

209.7

[M]+

512.06189

212.7

[M]-

512.06299

212.7

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

Thalassiolin c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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