CID 471728

[(2r,3r,4s,5r,6r)-3,4,5-triacetoxy-6-[4-(4-chlorophenyl)-3-cyano-2-thioxo-5h-indeno[1,2-b]pyridin-1-yl]tetrahydropyran-2-yl]methyl acetate

Structural Information

Molecular Formula
C33H29ClN2O9S
SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)N2C3=C(CC4=CC=CC=C43)C(=C(C2=S)C#N)C5=CC=C(C=C5)Cl)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C33H29ClN2O9S/c1-16(37)41-15-26-29(42-17(2)38)30(43-18(3)39)31(44-19(4)40)32(45-26)36-28-23-8-6-5-7-21(23)13-24(28)27(25(14-35)33(36)46)20-9-11-22(34)12-10-20/h5-12,26,29-32H,13,15H2,1-4H3/t26-,29-,30+,31-,32-/m1/s1
InChIKey
FSYCGZUCHSQNSX-GEBXWWPGSA-N
Compound name
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(4-chlorophenyl)-3-cyano-2-sulfanylidene-5H-indeno[1,2-b]pyridin-1-yl]oxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

664.12823 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 665.13551 257.3
[M+Na]+ 687.11745 265.8
[M-H]- 663.12095 265.4
[M+NH4]+ 682.16205 259.0
[M+K]+ 703.09139 260.6
[M+H-H2O]+ 647.12549 243.7
[M+HCOO]- 709.12643 257.1
[M+CH3COO]- 723.14208 273.2
[M+Na-2H]- 685.10290 249.2
[M]+ 664.12768 263.8
[M]- 664.12878 263.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.