CID 54688125

5-cyano-n-[3-[2-[5-[cyclopropyl(phenyl)methyl]-4-hydroxy-6-oxo-pyran-2-yl]butyl]phenyl]pyridine-2-sulfonamide

Structural Information

Molecular Formula
C31H29N3O5S
SMILES
CCC(CC1=CC(=CC=C1)NS(=O)(=O)C2=NC=C(C=C2)C#N)C3=CC(=C(C(=O)O3)C(C4CC4)C5=CC=CC=C5)O
InChI
InChI=1S/C31H29N3O5S/c1-2-22(15-20-7-6-10-25(16-20)34-40(37,38)28-14-11-21(18-32)19-33-28)27-17-26(35)30(31(36)39-27)29(24-12-13-24)23-8-4-3-5-9-23/h3-11,14,16-17,19,22,24,29,34-35H,2,12-13,15H2,1H3
InChIKey
DSWOGKHIGQAFAD-UHFFFAOYSA-N
Compound name
5-cyano-N-[3-[2-[5-[cyclopropyl(phenyl)methyl]-4-hydroxy-6-oxopyran-2-yl]butyl]phenyl]pyridine-2-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

555.1828 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 556.19008 232.5
[M+Na]+ 578.17202 244.4
[M-H]- 554.17552 243.5
[M+NH4]+ 573.21662 230.1
[M+K]+ 594.14596 234.6
[M+H-H2O]+ 538.18006 218.3
[M+HCOO]- 600.18100 243.1
[M+CH3COO]- 614.19665 254.7
[M+Na-2H]- 576.15747 232.5
[M]+ 555.18225 233.7
[M]- 555.18335 233.7
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.