CID 3004240

Nsc640209

Structural Information

Molecular Formula
C33H32N2O10
SMILES
CC1=CC=C(C=C1)C2=CC(=C(C(=O)N2[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C#N)C4=CC=CC=C4
InChI
InChI=1S/C33H32N2O10/c1-18-11-13-24(14-12-18)27-15-25(23-9-7-6-8-10-23)26(16-34)32(40)35(27)33-31(44-22(5)39)30(43-21(4)38)29(42-20(3)37)28(45-33)17-41-19(2)36/h6-15,28-31,33H,17H2,1-5H3/t28-,29-,30+,31-,33-/m1/s1
InChIKey
JIHQBLLUOYESQC-FCLIIASSSA-N
Compound name
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-cyano-6-(4-methylphenyl)-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

616.2057 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.21298 243.3
[M+Na]+ 639.19492 249.0
[M-H]- 615.19842 251.4
[M+NH4]+ 634.23952 240.8
[M+K]+ 655.16886 247.3
[M+H-H2O]+ 599.20296 224.4
[M+HCOO]- 661.20390 252.1
[M+CH3COO]- 675.21955 269.4
[M+Na-2H]- 637.18037 234.9
[M]+ 616.20515 244.6
[M]- 616.20625 244.6
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.