CID 54691095

Schembl7452102

Structural Information

Molecular Formula
C25H26N2O5S
SMILES
CCC(C1=CC(=CC=C1)NS(=O)(=O)C2=CC=C(C=C2)C#N)C3=C(C4CCCCC4OC3=O)O
InChI
InChI=1S/C25H26N2O5S/c1-2-20(23-24(28)21-8-3-4-9-22(21)32-25(23)29)17-6-5-7-18(14-17)27-33(30,31)19-12-10-16(15-26)11-13-19/h5-7,10-14,20-22,27-28H,2-4,8-9H2,1H3
InChIKey
MTWIYJJKFYLOJU-UHFFFAOYSA-N
Compound name
4-cyano-N-[3-[1-(4-hydroxy-2-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl)propyl]phenyl]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

11
Patents

466.15625 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.16353 219.4
[M+Na]+ 489.14547 226.3
[M-H]- 465.14897 226.0
[M+NH4]+ 484.19007 225.1
[M+K]+ 505.11941 219.5
[M+H-H2O]+ 449.15351 204.5
[M+HCOO]- 511.15445 225.2
[M+CH3COO]- 525.17010 240.5
[M+Na-2H]- 487.13092 218.6
[M]+ 466.15570 213.6
[M]- 466.15680 213.6
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.