PubChemLite - Ns00117492 (C20H20O9S)

Structural Information

Molecular Formula

SMILES

CC(C1=CC=C(C=C1)C(=O)C2=CC=CS2)C(=O)OC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O

InChI

InChI=1S/C20H20O9S/c1-9(10-4-6-11(7-5-10)13(21)12-3-2-8-30-12)19(27)29-20-16(24)14(22)15(23)17(28-20)18(25)26/h2-9,14-17,20,22-24H,1H3,(H,25,26)/t9?,14-,15-,16+,17-,20?/m0/s1

InChIKey

KXXLFSMVJNYZFS-GTWUMVILSA-N

Compound name

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[4-(thiophene-2-carbonyl)phenyl]propanoyloxy]oxane-2-carboxylic acid

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]+	437.09008	195.9
[M+Na]+	459.07202	198.3
[M-H]-	435.07552	200.8
[M+NH4]+	454.11662	202.5
[M+K]+	475.04596	197.4
[M+H-H2O]+	419.08006	189.7
[M+HCOO]-	481.08100	202.4
[M+CH3COO]-	495.09665	218.9
[M+Na-2H]-	457.05747	189.3
[M]+	436.08225	197.3
[M]-	436.08335	197.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.09008

195.9

[M+Na]+

459.07202

198.3

[M-H]-

435.07552

200.8

[M+NH4]+

454.11662

202.5

[M+K]+

475.04596

197.4

[M+H-H2O]+

419.08006

189.7

[M+HCOO]-

481.08100

202.4

[M+CH3COO]-

495.09665

218.9

[M+Na-2H]-

457.05747

189.3

[M]+

436.08225

197.3

[M]-

436.08335

197.3

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

Ns00117492

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe