CID 154699756

Ns00117492

Structural Information

Molecular Formula
C20H20O9S
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

compound 2d structure
1
Annotation Hits

0
References

0
Patents

436.0828 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.09008 195.6
[M+Na]+ 459.07202 201.8
[M+NH4]+ 454.11662 198.0
[M+K]+ 475.04596 202.0
[M-H]- 435.07552 196.3
[M+Na-2H]- 457.05747 195.8
[M]+ 436.08225 196.4
[M]- 436.08335 196.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.