CID 54688978

Chembl16316

Structural Information

Molecular Formula
C27H28N2O5S
SMILES
CCC(C1=CC(=CC=C1)NS(=O)(=O)C2=CC=C(C=C2)C#N)C3=C(C4=C(CCCCCC4)OC3=O)O
InChI
InChI=1S/C27H28N2O5S/c1-2-22(25-26(30)23-10-5-3-4-6-11-24(23)34-27(25)31)19-8-7-9-20(16-19)29-35(32,33)21-14-12-18(17-28)13-15-21/h7-9,12-16,22,29-30H,2-6,10-11H2,1H3
InChIKey
ULRNZWUMNJXISM-UHFFFAOYSA-N
Compound name
4-cyano-N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)propyl]phenyl]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

492.1719 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.17918 189.4
[M+Na]+ 515.16112 194.3
[M-H]- 491.16462 192.6
[M+NH4]+ 510.20572 191.8
[M+K]+ 531.13506 191.8
[M+H-H2O]+ 475.16916 181.7
[M+HCOO]- 537.17010 192.6
[M+CH3COO]- 551.18575 248.8
[M+Na-2H]- 513.14657 186.9
[M]+ 492.17135 187.4
[M]- 492.17245 187.4
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.