CID 54690992

5-cyano-n-[3-[1-(4-hydroxy-2-oxo-5,6,7,7a-tetrahydro-4ah-cyclopenta[b]pyran-3-yl)propyl]phenyl]pyridine-2-sulfonamide

Structural Information

Molecular Formula
C23H23N3O5S
SMILES
CCC(C1=CC(=CC=C1)NS(=O)(=O)C2=NC=C(C=C2)C#N)C3=C(C4CCCC4OC3=O)O
InChI
InChI=1S/C23H23N3O5S/c1-2-17(21-22(27)18-7-4-8-19(18)31-23(21)28)15-5-3-6-16(11-15)26-32(29,30)20-10-9-14(12-24)13-25-20/h3,5-6,9-11,13,17-19,26-27H,2,4,7-8H2,1H3
InChIKey
MAULDQFOBJQODS-UHFFFAOYSA-N
Compound name
5-cyano-N-[3-[1-(4-hydroxy-2-oxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyran-3-yl)propyl]phenyl]pyridine-2-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

453.13583 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.14311 215.6
[M+Na]+ 476.12505 223.9
[M-H]- 452.12855 221.8
[M+NH4]+ 471.16965 222.5
[M+K]+ 492.09899 217.5
[M+H-H2O]+ 436.13309 201.2
[M+HCOO]- 498.13403 222.8
[M+CH3COO]- 512.14968 236.9
[M+Na-2H]- 474.11050 214.1
[M]+ 453.13528 211.7
[M]- 453.13638 211.7
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.