CID 54691087

5-cyano-n-[3-[1-(4-hydroxy-2-oxo-6,7,8,9-tetrahydro-5h-cyclohepta[b]pyran-3-yl)propyl]phenyl]pyridine-2-sulfonamide

Structural Information

Molecular Formula
C25H25N3O5S
SMILES
CCC(C1=CC(=CC=C1)NS(=O)(=O)C2=NC=C(C=C2)C#N)C3=C(C4=C(CCCCC4)OC3=O)O
InChI
InChI=1S/C25H25N3O5S/c1-2-19(23-24(29)20-9-4-3-5-10-21(20)33-25(23)30)17-7-6-8-18(13-17)28-34(31,32)22-12-11-16(14-26)15-27-22/h6-8,11-13,15,19,28-29H,2-5,9-10H2,1H3
InChIKey
OEQGLWCTLWRIFZ-UHFFFAOYSA-N
Compound name
5-cyano-N-[3-[1-(4-hydroxy-2-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyran-3-yl)propyl]phenyl]pyridine-2-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

479.1515 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.15878 225.6
[M+Na]+ 502.14072 232.2
[M-H]- 478.14422 232.2
[M+NH4]+ 497.18532 229.3
[M+K]+ 518.11466 231.3
[M+H-H2O]+ 462.14876 210.7
[M+HCOO]- 524.14970 232.4
[M+CH3COO]- 538.16535 230.1
[M+Na-2H]- 500.12617 225.0
[M]+ 479.15095 219.6
[M]- 479.15205 219.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.