CID 118753310

Chembl3527373

Structural Information

Molecular Formula
C17H20N2O7S
SMILES
C1CSC2=N[C@H](CN21)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
InChI
InChI=1S/C17H20N2O7S/c20-11-12(21)14(15(23)24)26-16(13(11)22)25-9-3-1-8(2-4-9)10-7-19-5-6-27-17(19)18-10/h1-4,10-14,16,20-22H,5-7H2,(H,23,24)/t10-,11+,12+,13-,14+,16-/m1/s1
InChIKey
OLKMPBDHRLXWMT-TXLQLUPRSA-N
Compound name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(6S)-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-6-yl]phenoxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

396.09912 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.10640 188.0
[M+Na]+ 419.08834 195.1
[M+NH4]+ 414.13294 192.3
[M+K]+ 435.06228 195.5
[M-H]- 395.09184 189.5
[M+Na-2H]- 417.07379 187.4
[M]+ 396.09857 189.2
[M]- 396.09967 189.2
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.