CID 16079877

[(2r,3r,4s,5r,6r)-3,4,5-triacetoxy-6-[4-[(e)-(4-chlorophenyl)methyleneamino]-3-(3-pyridyl)-5-thioxo-1,2,4-triazol-1-yl]tetrahydropyran-2-yl]methyl acetate

Structural Information

Molecular Formula
C28H28ClN5O9S
SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)N2C(=S)N(C(=N2)C3=CN=CC=C3)/N=C/C4=CC=C(C=C4)Cl)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C28H28ClN5O9S/c1-15(35)39-14-22-23(40-16(2)36)24(41-17(3)37)25(42-18(4)38)27(43-22)34-28(44)33(26(32-34)20-6-5-11-30-13-20)31-12-19-7-9-21(29)10-8-19/h5-13,22-25,27H,14H2,1-4H3/b31-12+/t22-,23-,24+,25-,27-/m1/s1
InChIKey
KZEYGMYREQXFSH-QPUVUJAVSA-N
Compound name
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[(E)-(4-chlorophenyl)methylideneamino]-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

645.12964 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 646.13692 243.4
[M+Na]+ 668.11886 248.2
[M-H]- 644.12236 253.7
[M+NH4]+ 663.16346 240.3
[M+K]+ 684.09280 246.4
[M+H-H2O]+ 628.12690 232.8
[M+HCOO]- 690.12784 248.0
[M+CH3COO]- 704.14349 266.6
[M+Na-2H]- 666.10431 236.3
[M]+ 645.12909 255.4
[M]- 645.13019 255.4
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.