PubChemLite - Sulfurein (C21H20O10)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1/C=C\2/C(=O)C3=C(O2)C=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O

InChI

InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-10-2-3-11-14(7-10)30-15(17(11)25)6-9-1-4-12(23)13(24)5-9/h1-7,16,18-24,26-28H,8H2/b15-6-/t16-,18-,19+,20-,21-/m1/s1

InChIKey

MEHCTOVFPFJFEW-LTEMJKMTSA-N

Compound name

(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-3-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]+	433.11293	196.1
[M+Na]+	455.09487	202.1
[M-H]-	431.09837	201.3
[M+NH4]+	450.13947	201.8
[M+K]+	471.06881	200.5
[M+H-H2O]+	415.10291	189.4
[M+HCOO]-	477.10385	204.8
[M+CH3COO]-	491.11950	219.3
[M+Na-2H]-	453.08032	193.8
[M]+	432.10510	196.5
[M]-	432.10620	196.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.11293

196.1

[M+Na]+

455.09487

202.1

[M-H]-

431.09837

201.3

[M+NH4]+

450.13947

201.8

[M+K]+

471.06881

200.5

[M+H-H2O]+

415.10291

189.4

[M+HCOO]-

477.10385

204.8

[M+CH3COO]-

491.11950

219.3

[M+Na-2H]-

453.08032

193.8

[M]+

432.10510

196.5

[M]-

432.10620

196.5

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

Sulfurein

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe