CID 16079881

[(2r,3r,4s,5r,6s)-3,4,5-triacetoxy-6-[[4-[(e)-(4-chlorophenyl)methyleneamino]-5-(3-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]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)SC2=NN=C(N2/N=C/C3=CC=C(C=C3)Cl)C4=CN=CC=C4)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)44-28-33-32-26(20-6-5-11-30-13-20)34(28)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
UAZNICZEWOGZOH-AHBRAHPSSA-N
Compound name
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[(E)-(4-chlorophenyl)methylideneamino]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

645.12964 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 646.13692 242.6
[M+Na]+ 668.11886 246.4
[M-H]- 644.12236 252.6
[M+NH4]+ 663.16346 239.4
[M+K]+ 684.09280 245.2
[M+H-H2O]+ 628.12690 231.7
[M+HCOO]- 690.12784 247.1
[M+CH3COO]- 704.14349 265.5
[M+Na-2H]- 666.10431 236.2
[M]+ 645.12909 254.8
[M]- 645.13019 254.8
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.