CID 3004244

Nsc640224

Structural Information

Molecular Formula
C25H24N2O7
SMILES
COC1=CC=C(C=C1)C2=CC(=C(C(=O)N2[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)C#N)C4=CC=CC=C4
InChI
InChI=1S/C25H24N2O7/c1-33-16-9-7-15(8-10-16)19-11-17(14-5-3-2-4-6-14)18(12-26)24(32)27(19)25-23(31)22(30)21(29)20(13-28)34-25/h2-11,20-23,25,28-31H,13H2,1H3/t20-,21+,22+,23-,25-/m1/s1
InChIKey
GXKMWJJALPVOEK-LEKAPFLCSA-N
Compound name
6-(4-methoxyphenyl)-2-oxo-4-phenyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

464.15836 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.16564 214.2
[M+Na]+ 487.14758 222.9
[M-H]- 463.15108 219.1
[M+NH4]+ 482.19218 216.0
[M+K]+ 503.12152 216.9
[M+H-H2O]+ 447.15562 197.1
[M+HCOO]- 509.15656 222.8
[M+CH3COO]- 523.17221 236.9
[M+Na-2H]- 485.13303 210.6
[M]+ 464.15781 208.5
[M]- 464.15891 208.5
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.