CID 16077367

6-(4-chlorophenyl)sulfanyl-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]pyridine-3-carboxamide

Structural Information

Molecular Formula
C25H31ClN2O10S
SMILES
C1[C@@H]([C@H]([C@H]([C@H](C1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C3=CN=C(C=C3)SC4=CC=C(C=C4)Cl)O)O)O)CO
InChI
InChI=1S/C25H31ClN2O10S/c26-13-2-4-14(5-3-13)39-17-6-1-11(8-27-17)24(36)28-18-22(34)21(33)16(10-30)38-25(18)37-15-7-12(9-29)19(31)23(35)20(15)32/h1-6,8,12,15-16,18-23,25,29-35H,7,9-10H2,(H,28,36)/t12-,15?,16-,18-,19-,20+,21-,22-,23-,25+/m1/s1
InChIKey
YNHTWGFKMCFLML-UQEFHAGBSA-N
Compound name
6-(4-chlorophenyl)sulfanyl-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]pyridine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

586.1388 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.14608 225.2
[M+Na]+ 609.12802 225.6
[M-H]- 585.13152 227.4
[M+NH4]+ 604.17262 221.8
[M+K]+ 625.10196 222.8
[M+H-H2O]+ 569.13606 217.1
[M+HCOO]- 631.13700 220.1
[M+CH3COO]- 645.15265 246.9
[M+Na-2H]- 607.11347 219.3
[M]+ 586.13825 225.0
[M]- 586.13935 225.0
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.