CID 3005849

Nsc640222

Structural Information

Molecular Formula
C24H22N2O6
SMILES
C1=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/C24H22N2O6/c25-12-17-16(14-7-3-1-4-8-14)11-18(15-9-5-2-6-10-15)26(23(17)31)24-22(30)21(29)20(28)19(13-27)32-24/h1-11,19-22,24,27-30H,13H2/t19-,20-,21+,22-,24-/m1/s1
InChIKey
JPIGUWCWXYFGRU-WKKMNAASSA-N
Compound name
2-oxo-4,6-diphenyl-1-[(2R,3R,4S,5S,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

434.1478 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.15508 208.2
[M+Na]+ 457.13702 217.1
[M-H]- 433.14052 212.9
[M+NH4]+ 452.18162 211.1
[M+K]+ 473.11096 210.0
[M+H-H2O]+ 417.14506 191.4
[M+HCOO]- 479.14600 217.0
[M+CH3COO]- 493.16165 213.6
[M+Na-2H]- 455.12247 205.5
[M]+ 434.14725 200.6
[M]- 434.14835 200.6
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.