CID 3005847

Nsc640219

Structural Information

Molecular Formula
C31H30N2O11
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=CO4
InChI
InChI=1S/C31H30N2O11/c1-16-8-10-21(11-9-16)24-13-22(25-7-6-12-39-25)23(14-32)30(38)33(24)31-29(43-20(5)37)28(42-19(4)36)27(41-18(3)35)26(44-31)15-40-17(2)34/h6-13,26-29,31H,15H2,1-5H3/t26-,27-,28+,29-,31-/m1/s1
InChIKey
OJDBOPGTTSDXSZ-PAVKSNICSA-N
Compound name
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-cyano-4-(furan-2-yl)-6-(4-methylphenyl)-2-oxopyridin-1-yl]oxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

606.18494 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.19222 236.8
[M+Na]+ 629.17416 243.3
[M-H]- 605.17766 246.3
[M+NH4]+ 624.21876 235.4
[M+K]+ 645.14810 243.1
[M+H-H2O]+ 589.18220 219.9
[M+HCOO]- 651.18314 246.6
[M+CH3COO]- 665.19879 266.7
[M+Na-2H]- 627.15961 228.3
[M]+ 606.18439 240.5
[M]- 606.18549 240.5
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.