CID 386317

Nsc678093

Structural Information

Molecular Formula
C19H17N3O6S
SMILES
C1=CC=C(C=C1)C2=C(C(=O)N(C(=C2C#N)S)C3C(C(C(C(O3)CO)O)O)O)C#N
InChI
InChI=1S/C19H17N3O6S/c20-6-10-13(9-4-2-1-3-5-9)11(7-21)19(29)22(17(10)27)18-16(26)15(25)14(24)12(8-23)28-18/h1-5,12,14-16,18,23-26,29H,8H2
InChIKey
MIGKUGXSGNRSDC-UHFFFAOYSA-N
Compound name
2-oxo-4-phenyl-6-sulfanyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridine-3,5-dicarbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

415.0838 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.09108 199.4
[M+Na]+ 438.07302 209.4
[M-H]- 414.07652 202.5
[M+NH4]+ 433.11762 203.3
[M+K]+ 454.04696 204.8
[M+H-H2O]+ 398.08106 183.5
[M+HCOO]- 460.08200 201.3
[M+CH3COO]- 474.09765 237.6
[M+Na-2H]- 436.05847 194.9
[M]+ 415.08325 191.8
[M]- 415.08435 191.8
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.