CID 385419

Nsc676599

Structural Information

Molecular Formula
C24H24N2O5S
SMILES
C1=CC=C(C=C1)C2C=C(N(C(=C2C#N)S)C3C(C(C(C(O3)CO)O)O)O)C4=CC=CC=C4
InChI
InChI=1S/C24H24N2O5S/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/h1-11,16,19-23,27-30,32H,13H2
InChIKey
LVMVPMRIRRYZFF-UHFFFAOYSA-N
Compound name
4,6-diphenyl-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

452.1406 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.14788 212.0
[M+Na]+ 475.12982 220.3
[M-H]- 451.13332 216.9
[M+NH4]+ 470.17442 215.3
[M+K]+ 491.10376 212.8
[M+H-H2O]+ 435.13786 196.6
[M+HCOO]- 497.13880 215.4
[M+CH3COO]- 511.15445 216.8
[M+Na-2H]- 473.11527 207.6
[M]+ 452.14005 205.0
[M]- 452.14115 205.0
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.