CID 54688010

Chembl16352

Structural Information

Molecular Formula
C29H32N2O5S
SMILES
CCCCC(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/C29H32N2O5S/c1-2-3-11-24(27-28(32)25-12-6-4-5-7-13-26(25)36-29(27)33)21-9-8-10-22(18-21)31-37(34,35)23-16-14-20(19-30)15-17-23/h8-10,14-18,24,31-32H,2-7,11-13H2,1H3
InChIKey
UZZNRAUXEFSJJZ-UHFFFAOYSA-N
Compound name
4-cyano-N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)pentyl]phenyl]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

520.2032 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.21048 193.0
[M+Na]+ 543.19242 197.5
[M-H]- 519.19592 196.0
[M+NH4]+ 538.23702 194.9
[M+K]+ 559.16636 194.8
[M+H-H2O]+ 503.20046 185.1
[M+HCOO]- 565.20140 195.9
[M+CH3COO]- 579.21705 251.0
[M+Na-2H]- 541.17787 190.1
[M]+ 520.20265 191.1
[M]- 520.20375 191.1
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.