CID 383451

Nsc671820

Structural Information

Molecular Formula
C25H23ClN2O6S
SMILES
COC1=CC=C(C=C1)C2=C(C(=S)N(C(=C2)C3=CC=C(C=C3)Cl)C4C(C(C(C(O4)CO)O)O)O)C#N
InChI
InChI=1S/C25H23ClN2O6S/c1-33-16-8-4-13(5-9-16)17-10-19(14-2-6-15(26)7-3-14)28(25(35)18(17)11-27)24-23(32)22(31)21(30)20(12-29)34-24/h2-10,20-24,29-32H,12H2,1H3
InChIKey
NWKUBOXKROYTGF-UHFFFAOYSA-N
Compound name
6-(4-chlorophenyl)-4-(4-methoxyphenyl)-2-sulfanylidene-1-[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

514.09656 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.10384 223.7
[M+Na]+ 537.08578 234.2
[M-H]- 513.08928 229.4
[M+NH4]+ 532.13038 226.0
[M+K]+ 553.05972 226.5
[M+H-H2O]+ 497.09382 209.2
[M+HCOO]- 559.09476 224.4
[M+CH3COO]- 573.11041 228.6
[M+Na-2H]- 535.07123 218.4
[M]+ 514.09601 221.8
[M]- 514.09711 221.8
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.