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-phenyl-1-pyridinyl]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]+ 617.212976 243.3
[M+Na]+ 639.194918 249.0
[M-H]- 615.198424 251.4
[M+NH4]+ 634.239523 240.8
[M+K]+ 655.168858 247.3
[M+H-H2O]+ 599.202960 224.4
[M+HCOO]- 661.203901 252.1
[M+CH3COO]- 675.219551 269.4
[M+Na-2H]- 637.180366 234.9
[M]+ 616.20515142 244.6
[M]- 616.20624858 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.