CID 383447

Nsc671815

Structural Information

Molecular Formula
C24H22N2O5S
SMILES
C1=CC=C(C=C1)C2=CC(=C(C(=S)N2C3C(C(C(C(O3)CO)O)O)O)C#N)C4=CC=CC=C4
InChI
InChI=1S/C24H22N2O5S/c25-12-17-16(14-7-3-1-4-8-14)11-18(15-9-5-2-6-10-15)26(24(17)32)23-22(30)21(29)20(28)19(13-27)31-23/h1-11,19-23,27-30H,13H2
InChIKey
JOCROWQIHNGUKC-UHFFFAOYSA-N
Compound name
4,6-diphenyl-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

450.12494 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.13222 213.7
[M+Na]+ 473.11416 223.0
[M-H]- 449.11766 218.8
[M+NH4]+ 468.15876 217.0
[M+K]+ 489.08810 214.9
[M+H-H2O]+ 433.12220 198.1
[M+HCOO]- 495.12314 218.4
[M+CH3COO]- 509.13879 218.8
[M+Na-2H]- 471.09961 209.7
[M]+ 450.12439 207.1
[M]- 450.12549 207.1
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.