CID 471733

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

Structural Information

Molecular Formula
C35H35N3O9S
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)N(C)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C35H35N3O9S/c1-18(39)43-17-28-31(44-19(2)40)32(45-20(3)41)33(46-21(4)42)34(47-28)38-30-25-10-8-7-9-23(25)15-26(30)29(27(16-36)35(38)48)22-11-13-24(14-12-22)37(5)6/h7-14,28,31-34H,15,17H2,1-6H3/t28-,31-,32+,33-,34-/m1/s1
InChIKey
NNCVSRBPDZTUJG-GJUAJPGXSA-N
Compound name
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-cyano-4-[4-(dimethylamino)phenyl]-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

673.2094 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 674.21668 264.3
[M+Na]+ 696.19862 269.8
[M-H]- 672.20212 272.4
[M+NH4]+ 691.24322 264.4
[M+K]+ 712.17256 266.8
[M+H-H2O]+ 656.20666 248.9
[M+HCOO]- 718.20760 268.0
[M+CH3COO]- 732.22325 282.6
[M+Na-2H]- 694.18407 255.6
[M]+ 673.20885 269.0
[M]- 673.20995 269.0
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.