CID 154699980

Ns00117696

Structural Information

Molecular Formula
C20H22O8S
SMILES
CC1=C(SC=C1)C2=CC=C(C=C2)C(C)C(=O)OC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
InChI
InChI=1S/C20H22O8S/c1-9-7-8-29-17(9)12-5-3-11(4-6-12)10(2)19(26)28-20-15(23)13(21)14(22)16(27-20)18(24)25/h3-8,10,13-16,20-23H,1-2H3,(H,24,25)/t10?,13-,14-,15+,16-,20?/m0/s1
InChIKey
TZCRTEBIDCXWQB-UPPKGEOUSA-N
Compound name
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[4-(3-methylthiophen-2-yl)phenyl]propanoyloxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

422.10355 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.11083 195.2
[M+Na]+ 445.09277 202.7
[M+NH4]+ 440.13737 198.7
[M+K]+ 461.06671 201.7
[M-H]- 421.09627 197.0
[M+Na-2H]- 443.07822 195.8
[M]+ 422.10300 196.7
[M]- 422.10410 196.7
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.