CID 3012011

[(2r,3r,4s,5r,6r)-3,4,5-triacetoxy-6-[6-(4-aminophenyl)-3-cyano-2-oxo-4-phenyl-1-pyridyl]tetrahydropyran-2-yl]methyl acetate

Structural Information

Molecular Formula
C32H31N3O10
SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)N2C(=CC(=C(C2=O)C#N)C3=CC=CC=C3)C4=CC=C(C=C4)N)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C32H31N3O10/c1-17(36)41-16-27-28(42-18(2)37)29(43-19(3)38)30(44-20(4)39)32(45-27)35-26(22-10-12-23(34)13-11-22)14-24(25(15-33)31(35)40)21-8-6-5-7-9-21/h5-14,27-30,32H,16,34H2,1-4H3/t27-,28-,29+,30-,32-/m1/s1
InChIKey
GDFAHAJYVWQBEV-LTGXLJKXSA-N
Compound name
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[6-(4-aminophenyl)-3-cyano-2-oxo-4-phenylpyridin-1-yl]oxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

617.2009 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 618.20818 246.8
[M+Na]+ 640.19012 251.8
[M-H]- 616.19362 254.5
[M+NH4]+ 635.23472 243.6
[M+K]+ 656.16406 250.5
[M+H-H2O]+ 600.19816 227.8
[M+HCOO]- 662.19910 256.0
[M+CH3COO]- 676.21475 271.8
[M+Na-2H]- 638.17557 238.3
[M]+ 617.20035 246.3
[M]- 617.20145 246.3
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.