CID 385417

Nsc676597

Structural Information

Molecular Formula
C22H22N2O6S
SMILES
C1=CC=C(C=C1)C2=CC(C(=C(N2C3C(C(C(C(O3)CO)O)O)O)S)C#N)C4=CC=CO4
InChI
InChI=1S/C22H22N2O6S/c23-10-14-13(16-7-4-8-29-16)9-15(12-5-2-1-3-6-12)24(22(14)31)21-20(28)19(27)18(26)17(11-25)30-21/h1-9,13,17-21,25-28,31H,11H2
InChIKey
UNJRKQHMCCKMSG-UHFFFAOYSA-N
Compound name
4-(furan-2-yl)-6-phenyl-2-sulfanyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-pyridine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

442.11984 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.12712 206.5
[M+Na]+ 465.10906 215.7
[M-H]- 441.11256 212.7
[M+NH4]+ 460.15366 210.9
[M+K]+ 481.08300 210.3
[M+H-H2O]+ 425.11710 192.6
[M+HCOO]- 487.11804 211.0
[M+CH3COO]- 501.13369 212.5
[M+Na-2H]- 463.09451 201.5
[M]+ 442.11929 201.8
[M]- 442.12039 201.8
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.