CID 3005845

Nsc640217

Structural Information

Molecular Formula
C33H32N2O11
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)OC)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C33H32N2O11/c1-18(36)42-17-28-29(43-19(2)37)30(44-20(3)38)31(45-21(4)39)33(46-28)35-27(23-11-13-24(41-5)14-12-23)15-25(26(16-34)32(35)40)22-9-7-6-8-10-22/h6-15,28-31,33H,17H2,1-5H3/t28-,29-,30+,31-,33-/m1/s1
InChIKey
XNHRBIJAGRMSSF-FCLIIASSSA-N
Compound name
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-cyano-6-(4-methoxyphenyl)-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

632.2006 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 633.20788 244.1
[M+Na]+ 655.18982 249.4
[M-H]- 631.19332 252.2
[M+NH4]+ 650.23442 240.9
[M+K]+ 671.16376 248.7
[M+H-H2O]+ 615.19786 225.0
[M+HCOO]- 677.19880 253.0
[M+CH3COO]- 691.21445 271.4
[M+Na-2H]- 653.17527 236.2
[M]+ 632.20005 246.7
[M]- 632.20115 246.7
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.