CID 54691092

4-cyano-n-[3-[1-(4a,5,6,7,8,9,10,10a-octahydro-4-hydroxy-2-oxo-4ah-cycloocta[b]pyran-3-yl)propyl]phenyl]-2-pyridinesulfonamide

Structural Information

Molecular Formula
C26H29N3O5S
SMILES
CCC(C1=CC(=CC=C1)NS(=O)(=O)C2=NC=C(C=C2)C#N)C3=C(C4CCCCCCC4OC3=O)O
InChI
InChI=1S/C26H29N3O5S/c1-2-20(24-25(30)21-10-5-3-4-6-11-22(21)34-26(24)31)18-8-7-9-19(14-18)29-35(32,33)23-13-12-17(15-27)16-28-23/h7-9,12-14,16,20-22,29-30H,2-6,10-11H2,1H3
InChIKey
QJJZGKHFLXESDN-UHFFFAOYSA-N
Compound name
5-cyano-N-[3-[1-(4-hydroxy-2-oxo-4a,5,6,7,8,9,10,10a-octahydrocycloocta[b]pyran-3-yl)propyl]phenyl]pyridine-2-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

495.1828 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.19008 187.9
[M+Na]+ 518.17202 192.1
[M-H]- 494.17552 190.3
[M+NH4]+ 513.21662 189.6
[M+K]+ 534.14596 189.8
[M+H-H2O]+ 478.18006 180.0
[M+HCOO]- 540.18100 189.7
[M+CH3COO]- 554.19665 249.0
[M+Na-2H]- 516.15747 185.2
[M]+ 495.18225 184.9
[M]- 495.18335 184.9
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.