CID 16077370

3-chloro-n-[(2s,3r,4r,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2r,3r,4r,5r)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexoxy]tetrahydropyran-3-yl]-4-isopropylsulfonyl-thiophene-2-carboxamide

Structural Information

Molecular Formula
C21H32ClNO12S2
SMILES
CC(C)S(=O)(=O)C1=CSC(=C1Cl)C(=O)N[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2OC3C[C@@H]([C@H]([C@H]([C@H]3O)O)O)CO)CO)O)O
InChI
InChI=1S/C21H32ClNO12S2/c1-7(2)37(32,33)11-6-36-19(12(11)22)20(31)23-13-17(29)16(28)10(5-25)35-21(13)34-9-3-8(4-24)14(26)18(30)15(9)27/h6-10,13-18,21,24-30H,3-5H2,1-2H3,(H,23,31)/t8-,9?,10-,13-,14-,15+,16-,17-,18-,21+/m1/s1
InChIKey
WLXZXRNJIZCVDZ-HHSXOXQZSA-N
Compound name
3-chloro-N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3R,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxan-3-yl]-4-propan-2-ylsulfonylthiophene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

589.10547 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 590.11275 215.7
[M+Na]+ 612.09469 214.2
[M-H]- 588.09819 215.1
[M+NH4]+ 607.13929 215.5
[M+K]+ 628.06863 212.5
[M+H-H2O]+ 572.10273 213.1
[M+HCOO]- 634.10367 205.9
[M+CH3COO]- 648.11932 244.8
[M+Na-2H]- 610.08014 232.3
[M]+ 589.10492 224.8
[M]- 589.10602 224.8
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.