CID 3004243

Nsc640223

Structural Information

Molecular Formula
C25H24N2O6
SMILES
CC1=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/C25H24N2O6/c1-14-7-9-16(10-8-14)19-11-17(15-5-3-2-4-6-15)18(12-26)24(32)27(19)25-23(31)22(30)21(29)20(13-28)33-25/h2-11,20-23,25,28-31H,13H2,1H3/t20-,21+,22+,23-,25-/m1/s1
InChIKey
SLOREAVKHBCWAX-LEKAPFLCSA-N
Compound name
6-(4-methylphenyl)-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

448.16342 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.17070 212.7
[M+Na]+ 471.15264 221.8
[M-H]- 447.15614 217.6
[M+NH4]+ 466.19724 215.3
[M+K]+ 487.12658 214.9
[M+H-H2O]+ 431.16068 195.9
[M+HCOO]- 493.16162 221.2
[M+CH3COO]- 507.17727 234.8
[M+Na-2H]- 469.13809 208.8
[M]+ 448.16287 205.7
[M]- 448.16397 205.7
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.