CID 471730

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

Structural Information

Molecular Formula
C34H32N2O9S
SMILES
CC1=CC=C(C=C1)C2=C(C(=S)N(C3=C2CC4=CC=CC=C43)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C#N
InChI
InChI=1S/C34H32N2O9S/c1-17-10-12-22(13-11-17)28-25-14-23-8-6-7-9-24(23)29(25)36(34(46)26(28)15-35)33-32(44-21(5)40)31(43-20(4)39)30(42-19(3)38)27(45-33)16-41-18(2)37/h6-13,27,30-33H,14,16H2,1-5H3/t27-,30-,31+,32-,33-/m1/s1
InChIKey
AWYBHLCNFSSUPO-MLQAKRBISA-N
Compound name
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-cyano-4-(4-methylphenyl)-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

644.18286 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 645.19014 257.6
[M+Na]+ 667.17208 264.7
[M-H]- 643.17558 265.2
[M+NH4]+ 662.21668 258.8
[M+K]+ 683.14602 260.3
[M+H-H2O]+ 627.18012 242.7
[M+HCOO]- 689.18106 260.6
[M+CH3COO]- 703.19671 273.0
[M+Na-2H]- 665.15753 248.9
[M]+ 644.18231 261.8
[M]- 644.18341 261.8
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.