CID 380654

Nsc666331

Structural Information

Molecular Formula
C17H18N2O6S
SMILES
CC1=CC(=C(C(=S)N1C2C(C(C(C(O2)CO)O)O)O)C#N)C3=CC=CO3
InChI
InChI=1S/C17H18N2O6S/c1-8-5-9(11-3-2-4-24-11)10(6-18)17(26)19(8)16-15(23)14(22)13(21)12(7-20)25-16/h2-5,12-16,20-23H,7H2,1H3
InChIKey
UICFNXTWPBWFNJ-UHFFFAOYSA-N
Compound name
4-(furan-2-yl)-6-methyl-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

378.08856 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.09584 189.2
[M+Na]+ 401.07778 199.8
[M-H]- 377.08128 193.6
[M+NH4]+ 396.12238 196.5
[M+K]+ 417.05172 195.6
[M+H-H2O]+ 361.08582 176.4
[M+HCOO]- 423.08676 195.3
[M+CH3COO]- 437.10241 218.6
[M+Na-2H]- 399.06323 185.1
[M]+ 378.08801 185.9
[M]- 378.08911 185.9
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.