CID 16079878

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

Structural Information

Molecular Formula
C28H29N5O9S
SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)SC2=NN=C(N2/N=C/C3=CC=CC=C3)C4=CN=CC=C4)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C28H29N5O9S/c1-16(34)38-15-22-23(39-17(2)35)24(40-18(3)36)25(41-19(4)37)27(42-22)43-28-32-31-26(21-11-8-12-29-14-21)33(28)30-13-20-9-6-5-7-10-20/h5-14,22-25,27H,15H2,1-4H3/b30-13+/t22-,23-,24+,25-,27+/m1/s1
InChIKey
FGIUDPFKUHCJKD-RVAFUQAKSA-N
Compound name
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[(E)-benzylideneamino]-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

611.1686 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 612.17588 238.9
[M+Na]+ 634.15782 241.4
[M-H]- 610.16132 248.3
[M+NH4]+ 629.20242 235.6
[M+K]+ 650.13176 240.8
[M+H-H2O]+ 594.16586 227.2
[M+HCOO]- 656.16680 247.7
[M+CH3COO]- 670.18245 261.1
[M+Na-2H]- 632.14327 233.2
[M]+ 611.16805 248.3
[M]- 611.16915 248.3
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.